 Entering Gaussian System, Link 0=g16
 Input=10_L-serine_conformer04_STD_wB97XD_def2SVPD.in
 Output=10_L-serine_conformer04_STD_wB97XD_def2SVPD.log
 AtFile(1): /user/pierpa/basis_sets/def2SVPD.gbs
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                  0.28148150384D-01      1.0000000
            D    4   1.00
                 19.240334928            0.27039082144D-01
                  5.1178995899           0.13803684743
                  1.6554278827           0.34869086403
                  0.54016355610          0.48594185717
            D    1   1.00
                  0.16211214518           .34374449689
            F    1   1.00
                  0.3450000              1.0000000
            ****
            -Ti     0
            S    6   1.00
              42961.5121850              0.39127635355D-02
               6450.9759169              0.29969820489D-01
               1467.7210915              0.14836352707
                414.20997355             0.51347285324
                134.48715840             1.0335365483
                 46.122209796            0.77854233930
            S    3   1.00
                 89.447762543           -0.28385401259
                 10.223346060            1.6772785333
                  4.1353774271           1.2411928456
            S    3   1.00
                  6.7896181452          -0.78399994518D-02
                  1.1106730691           0.25495493019D-01
                  0.47565975578          0.16061172892D-01
            S    1   1.00
                  0.65986956934D-01      1.0000000
            S    1   1.00
                  0.25210342250D-01      1.0000000
            P    5   1.00
                522.03684782             0.19754179642D-01
                122.68649489             0.14460677619
                 38.572903611            0.54669004165
                 13.672169319            1.0531647540
                  5.0118529359           0.69111213363
            P    3   1.00
                  2.4131928282           0.75803437136
                  0.93252270050          1.3036241399
                  0.35429058390          0.53638653300
            P    1   1.00
                  0.1015610              1.0000000
            P    1   1.00
                  0.35788253200D-01      1.0000000
            D    4   1.00
                 23.465125957            0.26536380115D-01
                  6.3332593832           0.13796453963
                  2.0766489946           0.35312644228
                  0.69027361954          0.48647124166
            D    1   1.00
                  0.21088738554           .33026314258
            F    1   1.00
                  0.5620000              1.0000000
            ****
            -V     0
            S    6   1.00
              47160.3760600              0.14498688908D-02
               7081.4110871              0.11106435251D-01
               1611.1621223              0.55005423585D-01
                454.72940551             0.19060252591
                147.71321208             0.38435022957
                 50.699538950            0.29095546792
            S    3   1.00
                 98.262492669           -0.10942337856
                 11.294293099            0.64539490399
                  4.5853360105           0.47117880777
            S    3   1.00
                  7.6359689588          -0.22454949054
                  1.2539836689           0.72594852764
                  0.53271935387          0.45560582748
            S    1   1.00
                  0.72246239566D-01      1.0000000
            S    1   1.00
                  0.27358087448D-01      1.0000000
            P    5   1.00
                580.55044988             0.97315110917D-02
                136.52341127             0.71531241137D-01
                 42.983958820            0.27197688414
                 15.282798763            0.52618988893
                  5.6202495154           0.34452533498
            P    3   1.00
                  2.7485386415           0.34040396496
                  1.0618550073           0.57983996120
                  0.40235518645          0.23911643083
            P    1   1.00
                  0.1112480              1.0000000
            P    1   1.00
                  0.35000888460D-01      1.0000000
            D    4   1.00
                 27.358434017            0.26641927050D-01
                  7.4540604253           0.13995311726
                  2.4633917847           0.35751066639
                  0.82480925277          0.48488354148
            D    1   1.00
                  0.25257904742           .32332844995
            F    1   1.00
                  0.8310000              1.0000000
            ****
            -Cr     0
            S    6   1.00
              51528.0863490              0.14405823106D-02
               7737.2103487              0.11036202287D-01
               1760.3748470              0.54676651806D-01
                496.87706544             0.18965038103
                161.46520598             0.38295412850
                 55.466352268            0.29090050668
            S    3   1.00
                107.54732999            -0.10932281100
                 12.408671897            0.64472599471
                  5.0423628826           0.46262712560
            S    3   1.00
                  8.5461640165          -0.22711013286
                  1.3900441221           0.73301527591
                  0.56066602876          0.44225565433
            S    1   1.00
                  0.71483705972D-01      1.0000000
            S    1   1.00
                  0.28250687604D-01      1.0000000
            P    5   1.00
                640.48536096             0.96126715203D-02
                150.69711194             0.70889834655D-01
                 47.503755296            0.27065258990
                 16.934120165            0.52437343414
                  6.2409680590           0.34107994714
            P    3   1.00
                  3.0885463206           0.33973986903
                  1.1791047769           0.57272062927
                  0.43369774432          0.24582728206
            P    1   1.00
                  0.1206750              1.0000000
            P    1   1.00
                  0.33978554488D-01      1.0000000
            D    4   1.00
                 27.559479426            0.30612488044D-01
                  7.4687020327           0.15593270944
                  2.4345903574           0.36984421276
                  0.78244754808          0.47071118077
            D    1   1.00
                  0.21995774311           .33941649889
            F    1   1.00
                  1.1470000              1.0000000
            ****
            -Mn     0
            S    6   1.00
              56137.0090370              0.14321304702D-02
               8429.2063943              0.10972509162D-01
               1917.8277233              0.54382468712D-01
                541.36230198             0.18884335129
                176.00069142             0.38198025054
                 60.500477010            0.29156772596
            S    3   1.00
                117.17282882            -0.10933661328
                 13.596973368            0.64305039431
                  5.5483996341           0.45848970584
            S    3   1.00
                  9.4662853530          -0.22538977259
                  1.5595006070           0.72307758657
                  0.65230205868          0.45300721536
            S    1   1.00
                  0.84003734475D-01      1.0000000
            S    1   1.00
                  0.31256098581D-01      1.0000000
            P    5   1.00
                706.00497535             0.95055518167D-02
                166.19728820             0.70356271142D-01
                 52.452061906            0.27005556982
                 18.746932862            0.52574344602
                  6.9282991622           0.34254033223
            P    3   1.00
                  3.4772204938           0.33994073736
                  1.3406906449           0.57203836254
                  0.50498803038          0.23847605831
            P    1   1.00
                  0.1276500              1.0000000
            P    1   1.00
                  0.36336999053D-01      1.0000000
            D    4   1.00
                 35.423264935            0.26985304111D-01
                  9.7814221451           0.14383458648
                  3.2673488767           0.36418958377
                  1.1026472189           0.48152670661
            D    1   1.00
                  0.33743205934           .31458754360
            F    1   1.00
                  1.3260000              1.0000000
            ****
            -Fe     0
            S    6   1.00
              60923.6406430              0.14302254466D-02
               9147.8893982              0.10958790038D-01
               2081.3505927              0.54332554248D-01
                587.55977067             0.18884995009
                191.09043990             0.38253069946
                 65.732730112            0.29308335984
            S    3   1.00
                127.25891928            -0.10964564925
                 14.830913010            0.64387631332
                  6.0653307408           0.45472347323
            S    3   1.00
                 10.449943710           -0.22539639952
                  1.7245228003           0.72164398156
                  0.71772177325          0.44985492922
            S    1   1.00
                  0.91449828308D-01      1.0000000
            S    1   1.00
                  0.33706691021D-01      1.0000000
            P    5   1.00
                773.43750995             0.94325735144D-02
                182.15149714             0.70029620575D-01
                 57.547272758            0.26993651996
                 20.614988935            0.52700011047
                  7.6348557890           0.34284148028
            P    3   1.00
                  3.8719327990           0.33974402988
                  1.4924724132           0.56842594005
                  0.56061284958          0.23649365839
            P    1   1.00
                  0.1349150              1.0000000
            P    1   1.00
                  0.36933633962D-01      1.0000000
            D    4   1.00
                 38.968133419            0.27879664382D-01
                 10.800067078            0.14858319982
                  3.6136457999           0.36905479496
                  1.2129967888           0.47745100883
            D    1   1.00
                  0.36524393170           .31418142304
            F    1   1.00
                  1.5980000              1.0000000
            ****
            -Co     0
            S    6   1.00
              65902.2082570              0.14284614936D-02
               9895.3896027              0.10946072783D-01
               2251.4305789              0.54285953890D-01
                635.61097084             0.18885179079
                206.78820681             0.38301634994
                 71.179242971            0.29443551266
            S    3   1.00
                137.77268040            -0.10990221736
                 16.118079243            0.64455537395
                  6.6030327710           0.45116787924
            S    3   1.00
                 11.479915788           -0.22593846910
                  1.8956426324           0.72231409008
                  0.78466232067          0.44903812296
            S    1   1.00
                  0.98425774432D-01      1.0000000
            S    1   1.00
                  0.35945741932D-01      1.0000000
            P    5   1.00
                843.64358575             0.93866097254D-02
                198.76386994             0.69880208716D-01
                 62.854963098            0.27037070345
                 22.562842280            0.52904786880
                  8.3713209127           0.34357029579
            P    3   1.00
                  4.2858719800           0.34027999036
                  1.6508041817           0.56693392384
                  0.61834231096          0.23617979783
            P    1   1.00
                  0.1413080              1.0000000
            P    1   1.00
                  0.37744197011D-01      1.0000000
            D    4   1.00
                 42.927867612            0.28487788365D-01
                 11.942533053            0.15206951283
                  4.0046495664           0.37310913999
                  1.3413193804           0.47549837676
            D    1   1.00
                  0.40015009743           .31346831424
            F    1   1.00
                  1.9030000              1.0000000
            ****
            -Ni     0
            S    6   1.00
              71074.8032110              0.14260386729D-02
              10672.0209410              0.10928236994D-01
               2428.1389007              0.54212626938D-01
                685.53595148             0.18874768902
                223.10072863             0.38324616985
                 76.842014042            0.29550637144
            S    3   1.00
                148.71122016            -0.11014443059
                 17.459154987            0.64521426988
                  7.1625280665           0.44797838103
            S    3   1.00
                 12.556137125           -0.22645403224
                  2.0735740488           0.72320959286
                  0.85382640602          0.44868026476
            S    1   1.00
                  0.10536766271          1.0000000
            S    1   1.00
                  0.38134087688D-01      1.0000000
            P    5   1.00
                916.73608662             0.93439635610D-02
                216.06139913             0.69737374902D-01
                 68.383914817            0.27073495012
                 24.593843952            0.53078301549
                  9.1392960204           0.34410229438
            P    3   1.00
                  4.7193371746           0.34076082016
                  1.8161849234           0.56580169611
                  0.67840750720          0.23616717361
            P    1   1.00
                  0.1465880              1.0000000
            P    1   1.00
                  0.38905548722D-01      1.0000000
            D    4   1.00
                 47.093832108            0.28982316948D-01
                 13.146463975            0.15494995950
                  4.4170548925           0.37633115111
                  1.4771565078           0.47365096014
            D    1   1.00
                  0.43735921792           .31247837833
            F    1   1.00
                  2.1740000              1.0000000
            ****
            -Cu     0
            S    6   1.00
              76381.3480560              0.14336079896D-02
              11468.7774990              0.10986749865D-01
               2609.4246495              0.54513652465D-01
                736.75033098             0.18990128258
                239.82419958             0.38581959211
                 82.656829252            0.29790607498
            S    3   1.00
                160.13544196            -0.11146778567
                 18.834177695            0.65349301031
                  7.7176595741           0.44770534421
            S    3   1.00
                 13.710846717           -0.22870911122
                  2.2349895670           0.73464423031
                  0.87818360069          0.43273070874
            S    1   1.00
                  0.87187458064D-01      1.0000000
            S    1   1.00
                  0.32969114665D-01      1.0000000
            P    5   1.00
                991.24075782             0.93878498798D-02
                233.69376116             0.70208282458D-01
                 74.020930927            0.27323522220
                 26.664967447            0.53580792728
                  9.9192087478           0.34575794906
            P    3   1.00
                  5.1519553926           0.34229108083
                  1.9638205828           0.56456592484
                  0.71560097037          0.24078584318
            P    1   1.00
                  0.1550650              1.0000000
            P    1   1.00
                  0.38734214974D-01      1.0000000
            D    4   1.00
                 47.335049590            0.32375547758D-01
                 13.161666077            0.16810218684
                  4.3693777244           0.38477707982
                  1.4132925109           0.46147880178
            D    1   1.00
                  0.38878001452           .32388873258
            F    1   1.00
                  2.2330000              1.0000000
            ****
            -Zn     0
            S    6   1.00
              82000.7116290              0.14210764000D-02
              12312.4717770              0.10891499487D-01
               2801.3944193              0.54057188059D-01
                790.99424302             0.18847463904
                257.56551079             0.38346549346
                 88.814933400            0.29723794197
            S    3   1.00
                171.86353716            -0.11051849523
                 20.302534785            0.64607716984
                  8.3464123068           0.44220117322
            S    3   1.00
                 14.847536940           -0.22705309278
                  2.4495029507           0.72433217935
                  0.99845821824          0.44836495592
            S    1   1.00
                  0.11891307937          1.0000000
            S    1   1.00
                  0.42297428760D-01      1.0000000
            P    5   1.00
               1071.5185372              0.92767797235D-02
                252.69712152             0.69541149434D-01
                 80.100829126            0.27156772564
                 28.903393172            0.53401355573
                 10.768899879            0.34501323446
            P    3   1.00
                  5.6446212530           0.34129600164
                  2.1678291347           0.56390521973
                  0.80540898341          0.23676109735
            P    1   1.00
                  0.1624550              1.0000000
            P    1   1.00
                  0.42022716037D-01      1.0000000
            D    4   1.00
                 56.088939191            0.29588869140D-01
                 15.751908917            0.158725714045
                  5.3115812367           0.379762291591
                  1.7737904917           0.468989591719
            D    1   1.00
                  0.51975583665           .309071490776
            F    1   1.00
                  2.6140000              1.0000000
            ****
            -Ga     0
            S    6   1.00
              87842.1262960              0.14271588798D-02
              13189.4964020              0.10938894097D-01
               3000.9482141              0.54308200127D-01
                847.38425966             0.18951055983
                276.00980642             0.38615185918
                 95.216672071            0.30051082719
            S    3   1.00
                184.00703968            -0.11124461963
                 21.827051433            0.64831322918
                  9.0026963761           0.44358383594
            S    3   1.00
                 16.033176938           -0.23014299555
                  2.6707724878           0.72946861516
                  1.1252834170           0.46214976951
            S    1   1.00
                  0.15967608829          1.0000000
            S    1   1.00
                  0.57643044753D-01      1.0000000
            S    1   1.00
                  0.31819812628D-01      1.0000000
            P    5   1.00
               1167.2665844              0.90974021307D-02
                275.38062789             0.68456273343D-01
                 87.375073070            0.26922293888
                 31.597254670            0.53507897882
                 11.824122798            0.35279062760
            P    3   1.00
                  6.2881845133           0.33938244530
                  2.5199853240           0.56871947608
                  1.0169726306           0.27717694939
            P    1   1.00
                  0.24748373604          1.0000000
            P    1   1.00
                  0.66685294163D-01      1.0000000
            D    4   1.00
                 65.354237674            0.27370146382D-01
                 18.504656747            0.15099463976
                  6.3179620632           0.37485328545
                  2.1641389426           0.47510606851
            D    1   1.00
                  0.66693092754           .29843287401
            D    1   1.00
                  0.2070000              1.0000000
            D    1   1.00
                  0.49799390975D-01      1.0000000
            ****
            -Ge     0
            S    6   1.00
              93889.8366420              0.14233976060D-02
              14097.4975280              0.10910795654D-01
               3207.5477309              0.54183705943D-01
                905.76727269             0.18922820349
                295.11014693             0.38612847001
                101.84713141             0.30164050736
            S    3   1.00
                196.56719662            -0.11118770940
                 23.405292522            0.64616007369
                  9.6839116702           0.44188904568
            S    3   1.00
                 17.269736544           -0.23027421375
                  2.8964622160           0.73017169398
                  1.2553621412           0.46197222255
            S    1   1.00
                  0.20213081492          1.0000000
            S    1   1.00
                  0.73867910982D-01      1.0000000
            S    1   1.00
                  0.43410224935D-01      1.0000000
            P    5   1.00
               1259.2085995              0.90115464252D-02
                297.15626382             0.67986841689D-01
                 94.353387522            0.26853856488
                 34.176329677            0.53659649219
                 12.816139615            0.35633514961
            P    3   1.00
                  6.8471029784           0.33900693119
                  2.7717363939           0.56809365264
                  1.1458418175           0.27246539884
            P    1   1.00
                  0.30679631536          1.0000000
            P    1   1.00
                  0.89283644115D-01      1.0000000
            D    4   1.00
                 74.782168177            0.25755860205D-01
                 21.310849759            0.14536816132
                  7.3464792363           0.37134209859
                  2.5656271395           0.48002998436
            D    1   1.00
                  0.81981773070           .28978790744
            D    1   1.00
                  0.2460000              1.0000000
            D    1   1.00
                  0.66328328796D-01      1.0000000
            ****
            -As     0
            S    6   1.00
             100146.5255400              0.14258349617D-02
              15036.8617110              0.10930176963D-01
               3421.2902833              0.54294174610D-01
                966.16965717             0.18976078153
                314.87394026             0.38775195453
                108.70823790             0.30402812040
            S    3   1.00
                209.54238950            -0.11162094204
                 25.038221139            0.64697607762
                 10.390964343            0.44223608673
            S    3   1.00
                 18.555090093           -0.22994190569
                  3.1281217449           0.73319107613
                  1.3884885073           0.45533653943
            S    1   1.00
                  0.24714362141          1.0000000
            S    1   1.00
                  0.91429428670D-01      1.0000000
            S    1   1.00
                  0.55939685220D-01      1.0000000
            P    5   1.00
               1355.6443507              0.89182507898D-02
                319.99929270             0.67454750717D-01
                101.67734092             0.26759772110
                 36.886323845            0.53776844520
                 13.861115909            0.35992570244
            P    3   1.00
                  7.4260666912           0.34036849637
                  3.0316247187           0.57030149334
                  1.2783078340           0.26606170238
            P    1   1.00
                  0.37568503356          1.0000000
            P    1   1.00
                  0.11394805454          1.0000000
            D    4   1.00
                 84.445514539            0.24518402724D-01
                 24.190416102            0.14107454677
                  8.4045015119           0.36875228915
                  2.9808970748           0.48409561362
            D    1   1.00
                  0.97909243359           .28250268781
            D    1   1.00
                  0.2930000              1.0000000
            D    1   1.00
                  0.84097628016D-01      1.0000000
            ****
            -Se     0
            S    6   1.00
             106612.2002700              0.14274889113D-02
              16007.6047010              0.10943525114D-01
               3642.1699707              0.54374171596D-01
               1028.5912993              0.19018092947
                335.30298888             0.38913021696
                115.80129154             0.30620207088
            S    3   1.00
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            ****
            -Sb     0
            S    6   1.00
                372.76139166             0.15878057239D-02
                 22.689478596           -0.15027605583
                 18.391547037            0.35915813039
                  7.6406271414          -0.74805091065
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            S    2   1.00
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            S    1   1.00
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                 10.052739237           -0.41511149340
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            P    1   1.00
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            P    1   1.00
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                 18.504059617           -0.54952972010D-02
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                  1.7142196009           0.51273377761
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            D    1   1.00
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            ****
            -Te     0
            S    6   1.00
                396.47954659             0.26307731203D-02
                 21.919773309           -0.13203517066
                 18.061271390            0.36203197834
                  8.1403463241          -0.75591120276
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            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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                 10.433943171           -0.41205302672
                  1.3623024763           0.78760578076
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 18.884095378           -0.35221408938D-02
                  4.2527304630           0.28254216065
                  1.8757557092           0.52039372916
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            D    1   1.00
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            D    1   1.00
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            ****
            -I     0
            S    6   1.00
                445.90489176             0.20037290389D-02
                 23.336842412           -0.14989397324
                 19.583446104            0.36436474913
                  8.5112089186          -0.75538138199
                  2.1996161861           0.82816359356
                  1.0668970454           0.42161048110
            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 20.499027254            0.77159335656D-01
                 10.558754576           -0.38370372780
                  1.5015895485           0.83554174719
                  0.64597173095          0.16787259488
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 51.235354920            0.40345130346D-02
                 15.616239482           -0.50768108881D-02
                  4.5266002139           0.29151065356
                  2.0529808766           0.51145783605
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            D    1   1.00
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            D    1   1.00
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            ****
            -Xe     0
            S    5   1.00
               6420.2481656              0.25092173886D-03
                983.54530664             0.16251948178D-02
                219.43881364             0.46037106451D-02
                 23.012587807           -0.14698707182
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            S    2   1.00
                 11.752550163            0.66038420156
                  6.2390917199           0.38470524721
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 13.960683826           -0.50950157807D-01
                  4.0928947097           0.36669211800
                  2.2546815460           0.72619456861
                  1.1546596184           0.35555871740
            P    3   1.00
                193.81432545             0.95394802497D-03
                 21.725228086            0.57393353332D-01
                  9.8891605641          -0.27974266640
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    6   1.00
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                 38.727062692            0.60897654151D-02
                 15.377328089           -0.92782985596D-02
                  5.2602537686           0.22890785589
                  2.6590627424           0.44434407051
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            D    1   1.00
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            ****
            -Cs     0
            S    3   1.00
                  5.8778113443           0.12859994983
                  4.3631538286          -0.34632569725
                  1.8048475155           0.69930637051
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  1.9656663360          -0.25019961976
                  0.47689195212          0.55660850066
                  0.21529749588          0.58218553406
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    1   1.00
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            D    1   1.00
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            ****
            -Ba     0
            S    3   1.00
                  2.3961900000          -5.9554766710
                  2.2433050000           6.6805648241
                  0.71740200000         -0.57055347037
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.5207180000          -1.0707548832
                  0.67578180854          0.34940781448
                  0.31985844531          0.65041110673
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.1038910              0.4732600
            D    1   1.00
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            F    4   1.00
                 10.00                   0.073
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                  1.00                   0.350
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            ****
            -La     0
            S    2   1.00
                  5.0873990000          -0.44173707857
                  4.2709780000           0.85812489720
            S    1   1.00
                  2.1823803999           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.3820950000           0.51718364643673D+00
                  0.67246658081         -0.44823115995325D+00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.89049882672          0.25137236211233D+00
                  0.32947291040          0.44604068239531D+00
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            D    1   1.00
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            ****
            -Hf     0
            S    2   1.00
                 14.592485000           -0.80196298812
                 11.547491000            1.5261602829
            S    1   1.00
                  4.9112973928           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  5.9599790000          -0.83713508620273
                  1.0921117054           0.50570506286223
                  0.49702823217          0.51965388690539
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  1.3077987772           0.18409232564002
                  0.53272310298          0.41484423515705
                  0.20564954488          0.44224303496859
            D    1   1.00
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            F    1   1.00
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            ****
            -Ta     0
            S    2   1.00
                 14.400000000            0.99343296745
                 12.000000000           -1.6510077975
            S    1   1.00
                  5.0701477302           1.0000000
            S    1   1.00
                  0.86033356487          1.0000000
            S    1   1.00
                  0.37158938894          1.0000000
            S    1   1.00
                  0.10745336254          1.0000000
            S    1   1.00
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                  5.6984100000          -0.46968874449
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                  0.54478533555          0.52298161137
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.61042908544          0.42959071631
                  0.24216276510          0.43497228231503D+00
            D    1   1.00
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            ****
            -W     0
            S    2   1.00
                 15.000000000           -0.53315505392
                 12.000000000            1.0014141748
            S    1   1.00
                  5.2610967725           1.0000000
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                  0.11585976646          1.0000000
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                  6.0848760000          -0.66720686321
                  1.2523777812           0.52090351989
                  0.58569208922          0.51885687511
            P    1   1.00
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            D    4   1.00
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                  0.69187452392          0.44121676843
                  0.27865835325          0.43158409241461D+00
            D    1   1.00
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            ****
            -Re     0
            S    2   1.00
                 14.781862000           -1.1395193885
                 12.324075000            1.9371421121
            S    1   1.00
                  5.5098597284           1.0000000
            S    1   1.00
                  0.98874104687          1.0000000
            S    1   1.00
                  0.42833312030          1.0000000
            S    1   1.00
                  0.12296804533          1.0000000
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            P    4   1.00
                  7.4040050000           0.54510937865
                  6.3502060000          -0.76096056536
                  1.3311713455           0.53252276765
                  0.62659600547          0.51483045040
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.78702048429          0.45160766937
                  0.32069843172          0.43261236265745D+00
            D    1   1.00
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                  0.4898900              1.0000000
            ****
            -Os     0
            S    2   1.00
                 15.286736000           -1.0647114485
                 12.700638000            1.8433193269
            S    1   1.00
                  5.7094832504           1.0000000
            S    1   1.00
                  1.0689228744           1.0000000
            S    1   1.00
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            S    1   1.00
                  0.13253456992          1.0000000
            S    1   1.00
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            P    4   1.00
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                  6.3036410000          -0.56379438345
                  1.4351579676           0.52360040577
                  0.68442749722          0.52445339821
            P    1   1.00
                  0.28347394974          1.0000000
            P    1   1.00
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            P    1   1.00
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            D    4   1.00
                  3.5808150000          -0.42773932262
                  3.1961650000           0.44501403992
                  1.0550226354           0.43689459722
                  0.41588406618          0.48220605798770D+00
            D    1   1.00
                  0.14653507868          1.0000000
            F    1   1.00
                  0.5506500              1.0000000
            ****
            -Ir     0
            S    2   1.00
                 15.293709000           -1.6731899791
                 13.573682000            2.3934378976
            S    1   1.00
                  5.8213436542           1.0000000
            S    1   1.00
                  1.1520364268           1.0000000
            S    1   1.00
                  0.51104895338          1.0000000
            S    1   1.00
                  0.14084043578          1.0000000
            S    1   1.00
                  0.49828673085D-01      1.0000000
            P    4   1.00
                  8.6697960000           0.21469187346391
                  6.2456140000          -0.44863071815131
                  1.5657036153           0.50653393256771
                  0.75577412863          0.54052273352337
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.3617430000           0.56835425804006
                  1.1177053710           0.44304381513032
                  0.44322534858          0.47078394930144
            D    1   1.00
                  0.15641305125          1.0000000
            F    1   1.00
                  0.6100800              1.0000000
            ****
            -Pt     0
            S    2   1.00
                 16.559563000           -0.53808800717
                 13.892440000            0.91402161377
            S    1   1.00
                  5.8531044732           1.0000000
            S    1   1.00
                  1.2498640609           1.0000000
            S    1   1.00
                  0.55606439459          1.0000000
            S    1   1.00
                  0.13793093812          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.2000000000          -0.95441807252
                  1.5588402917           0.57140490320
                  0.73230402180          0.49508234268
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.93629991261          0.46533857641
                  0.37160028160          0.41129165525
            D    1   1.00
                  0.13155928617          1.0000000
            F    1   1.00
                  0.6681300              1.0000000
            ****
            -Au     0
            S    2   1.00
                 20.115299000           -0.15910719389
                 12.193477000            0.79105526778
            S    1   1.00
                  6.0735294368           1.0000000
            S    1   1.00
                  1.3174451569           1.0000000
            S    1   1.00
                  0.58596768244          1.0000000
            S    1   1.00
                  0.13875427354          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.3353260000          -0.72681584494
                  1.6575296365           0.57315511417
                  0.78159310216          0.49579068859
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.5682570000           0.40197233762
                  1.2345757130           0.46001988624
                  0.48190232338          0.46152130957882D+00
            D    1   1.00
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            F    1   1.00
                  0.7248200              1.0000000
            ****
            -Hg     0
            S    2   1.00
                 26.842049000           -0.26845096483D-01
                 10.320909000            0.81771278143
            S    1   1.00
                  6.3656242291           1.0000000
            S    1   1.00
                  1.3898932095           1.0000000
            S    1   1.00
                  0.63706742699          1.0000000
            S    1   1.00
                  0.16047725098          1.0000000
            S    1   1.00
                  0.56410423453D-01      1.0000000
            P    4   1.00
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                  7.1690950000          -0.44026342153
                  1.7559567931           0.58406314464
                  0.83145670425          0.49359746203
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.4800000000           0.37748470203231
                  1.2535869926           0.48342275878173
                  0.50841366863          0.43493523158359
            D    1   1.00
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            F    1   1.00
                  0.7956900              1.0000000
            ****
            -Tl     0
            S    6   1.00
                 45.356924655            0.50938157397D-02
                 20.278843336           -0.14805704314
                 14.420612394            0.36768453564
                  6.2161909754          -0.66820394623
                  1.5002511178           0.96232806743
                  0.76330879305          0.33175999361
            S    2   1.00
                  7.8193195283          -0.18828631537D-01
                  1.3176904042           0.32093431467
            S    1   1.00
                  0.17643545481          1.0000000
            S    1   1.00
                  0.65296835238D-01      1.0000000
            S    1   1.00
                  0.24592841139D-01      1.0000000
            P    4   1.00
                  9.0323058024           0.22738839085
                  7.5356419671          -0.35117975889
                  1.0521421998           0.25690085604
                  0.50303932656          0.84549942764D-01
            P    1   1.00
                  2.0067660913           1.0000000
            P    1   1.00
                  0.16675605056          1.0000000
            P    1   1.00
                  0.48596401464D-01      1.0000000
            D    5   1.00
                  9.4421940760           0.58250776986D-01
                  7.4410003381          -0.11789199301
                  1.9831617772           0.34232057636
                  0.91671748567          0.47557282350
                  0.39647207885          0.30528029435
            D    1   1.00
                  0.15500000000          1.0000000
            D    1   1.00
                  0.39237960293D-01      1.0000000
            ****
            -Pb     0
            S    6   1.00
                 55.727520333            0.29681153058D-02
                 20.302912827           -0.14352634362
                 14.558628750            0.37554188507
                  6.5370530973          -0.67253099800
                  1.5933900686           0.95887533909
                  0.83051419711          0.32593632538
            S    2   1.00
                  8.0719473648          -0.20412061217D-01
                  1.4165737490           0.32865829049
            S    1   1.00
                  0.20418933370          1.0000000
            S    1   1.00
                  0.77159007761D-01      1.0000000
            S    1   1.00
                  0.33059793391D-01      1.0000000
            P    4   1.00
                  9.5531412199           0.20542943990
                  7.5327685129          -0.36407590058
                  1.1185539567           0.32217481686
                  0.53739855255          0.96677743015D-01
            P    1   1.00
                  2.1359869828           1.0000000
            P    1   1.00
                  0.20027494801          1.0000000
            P    1   1.00
                  0.63408011513D-01      1.0000000
            D    5   1.00
                 13.494505735            0.11571042371D-01
                  7.0609770411          -0.66746645076D-01
                  2.1581835375           0.33978760942
                  1.0148541418           0.48523039273
                  0.44632672920          0.29682924018
            D    1   1.00
                  0.17500000000          1.0000000
            D    1   1.00
                  0.50585085346D-01      1.0000000
            ****
            -Bi     0
            S    6   1.00
                175.19632102             0.80278879028D-03
                 19.820147783           -0.14624461250
                 14.960110102            0.37435719885
                  6.7065785571          -0.68476017748
                  1.7391967524           0.90967322081
                  0.94504730591          0.38695797807
            S    2   1.00
                  8.4636832909          -0.20037183144D-01
                  1.5317838545           0.31054408682
            S    1   1.00
                  0.23405391503          1.0000000
            S    1   1.00
                  0.90268814613D-01      1.0000000
            S    1   1.00
                  0.41577775054D-01      1.0000000
            P    4   1.00
                 10.672046293            0.14391258793
                  7.1992185915          -0.37994608603
                  1.5359697528           0.53268032065
                  0.72201275727          0.23037698678
            P    1   1.00
                  2.8508661858           1.0000000
            P    1   1.00
                  0.23769418731          1.0000000
            P    1   1.00
                  0.78768140453D-01      1.0000000
            D    5   1.00
                 15.834273510            0.85062993231D-02
                  7.0956896087          -0.65954380016D-01
                  2.3363137007           0.33707163406
                  1.1208861366           0.49128719933
                  0.50309487376          0.29095930644
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.62256480090D-01      1.0000000
            ****
            -Po     0
            S    6   1.00
                278.13783916             0.91690497839D-03
                 19.659291105           -0.14713009283
                 15.016229647            0.38790413631
                  7.1149978720          -0.67059966298
                  1.7879214122           0.91212928327
                  0.94021655206          0.29153755200
            S    2   1.00
                  8.7584161749          -0.21561417525D-01
                  1.6503945866           0.31638990001
            S    1   1.00
                  0.26329582133          1.0000000
            S    1   1.00
                  0.10190654304          1.0000000
            S    1   1.00
                  0.36854928339D-01      1.0000000
            P    4   1.00
                 10.445945973            0.23631841405
                  8.0293101888          -0.45017818996
                  1.3588798023           0.44160334658
                  0.66829182929          0.14575285544
            P    1   1.00
                  2.4460635387           1.0000000
            P    1   1.00
                  0.27242942777          1.0000000
            P    1   1.00
                  0.88796031338D-01      1.0000000
            P    1   1.00
                  0.24278917089D-01      1.0000000
            D    5   1.00
                 18.292670150            0.72030963652D-02
                  7.1695578539          -0.66160544754D-01
                  2.5029225180           0.34363449378
                  1.2115945443           0.50529101033
                  0.54713334240          0.28301155453
            D    1   1.00
                  0.21500000000          1.0000000
            D    1   1.00
                  0.60680939679D-01      1.0000000
            ****
            -At     0
            S    6   1.00
                303.23376176             0.63504969788D-03
                 20.289449240           -0.13823165350
                 15.383783126            0.38333193283
                  7.4702184232          -0.66837560338
                  1.8731608346           0.91545877992
                  0.97426847543          0.25559567998
            S    2   1.00
                  8.9610112498          -0.23092977605D-01
                  1.7804284294           0.31690635939
            S    1   1.00
                  0.29269461143          1.0000000
            S    1   1.00
                  0.11395353119          1.0000000
            S    1   1.00
                  0.42558321816D-01      1.0000000
            P    4   1.00
                 10.722023134            0.26194870008
                  8.4823338656          -0.46607228264
                  1.3474291294           0.42119853309
                  0.62824011467          0.10643224457
            P    1   1.00
                  2.4814896839           1.0000000
            P    1   1.00
                  0.31036518470          1.0000000
            P    1   1.00
                  0.10144862043          1.0000000
            P    1   1.00
                  0.26996558228D-01      1.0000000
            D    5   1.00
                 20.799819604            0.65227965381D-02
                  7.1664616770          -0.67780885217D-01
                  2.6934397048           0.33954991335
                  1.3175112423           0.50899559178
                  0.59997066293          0.27526771759
            D    1   1.00
                  0.23500000000          1.0000000
            D    1   1.00
                  0.67929272623D-01      1.0000000
            ****
            -Rn     0
            S    5   1.00
               5187.7442468              0.16097034848D-03
                768.14491207             0.10508214789D-02
                159.35182065             0.27375438093D-02
                 21.863432724           -0.55045904905
                 18.388689978            0.78321373922
            S    2   1.00
                 24.816226448           -0.82636797204D-01
                  7.2923301677           1.0926256000
            S    1   1.00
                  2.0850437166           1.0000000
            S    1   1.00
                  1.0915245945           1.0000000
            S    1   1.00
                  0.34915708428          1.0000000
            S    1   1.00
                  0.13648422952          1.0000000
            S    1   1.00
                  0.46837581728D-01      1.0000000
            P    4   1.00
                  9.0845000304          -0.23093917426
                  6.2631489717           0.39747614192
                  2.2545193734           0.83026693838
                  1.1180666918           0.51467013112
            P    3   1.00
                194.68918723             0.26265814046D-03
                 11.210013525            0.19952302621
                  7.5298316489          -0.45994479561
            P    1   1.00
                  0.47444492594          1.0000000
            P    1   1.00
                  0.20172354616          1.0000000
            P    1   1.00
                  0.79503144392D-01      1.0000000
            P    1   1.00
                  0.22264519316D-01      1.0000000
            D    6   1.00
                 75.302723665            0.73590238429D-03
                 17.965913830            0.89490827389D-02
                  7.3741298033          -0.76641663693D-01
                  3.2296258578           0.22975404602
                  1.7937840508           0.43991495311
                  0.94633319732          0.35259395198
            D    1   1.00
                  0.46860482223          1.0000000
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.68815941916D-01      1.0000000
            F    1   1.00
                  2.1000000              1.0000000
            F    1   1.00
                  0.4180600              1.0000000
            ****
            
            -RB     0
            RB-ECP     3     28
            f potential
              1
            2      3.8431140            -12.3169000
            s-f potential
              3
            2      5.0365510             89.5001980
            2      1.9708490              0.4937610
            2      3.8431140             12.3169000
            p-f potential
              3
            2      4.2583410             58.5689740
            2      1.4707090              0.4317910
            2      3.8431140             12.3169000
            d-f potential
              3
            2      3.0231270             26.2248980
            2      0.6503830              0.9628390
            2      3.8431140             12.3169000
            -SR     0
            SR-ECP     3     28
            f potential
              1
            2      4.6339750            -15.8059920
            s-f potential
              3
            2      7.4000740            135.4794300
            2      3.6063790             17.5344630
            2      4.6339750             15.8059920
            p-f potential
              3
            2      6.4848680             88.3597090
            2      3.2880530             15.3943720
            2      4.6339750             15.8059920
            d-f potential
              3
            2      4.6228410             29.8889870
            2      2.2469040              6.6594140
            2      4.6339750             15.8059920
            -Y     0
            Y-ECP     3     28
            f potential
              2
            2      6.5842120            -19.12219811
            2      3.2921060             -2.43637543
            s-f potential
              4
            2      7.4880494            135.15384412
            2      3.7440247             15.55244130
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            p-f potential
              4
            2      6.4453772             87.78499167
            2      3.2226886             11.56406599
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            d-f potential
              4
            2      4.6584472             29.70100072
            2      2.3292236              5.53996847
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            -ZR     0
            ZR-ECP     3     28
            f potential
              2
            2      7.5400000            -21.09377605
            2      3.7700000             -3.08069427
            s-f potential
              4
            2      8.2000000            150.26759106
            2      4.0897278             18.97621650
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            p-f potential
              4
            2      7.1100000             99.62212372
            2      3.5967980             14.16873329
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            d-f potential
              4
            2      5.3500000             35.04512355
            2      2.4918215              6.11125948
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            -NB     0
            NB-ECP     3     28
            f potential
              2
            2      8.4900000            -22.92954996
            2      4.2500000             -3.66630986
            s-f potential
              4
            2      8.9000000            165.17914349
            2      4.4300000             21.99297437
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            p-f potential
              4
            2      7.7700000            111.79441445
            2      3.9600000             16.63348326
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            d-f potential
              4
            2      6.0500000             38.11224880
            2      2.8400000              8.03916727
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            -MO     0
            MO-ECP     3     28
            f potential
              2
            2      9.4500000            -24.80517707
            2      4.7200000             -4.15378155
            s-f potential
              4
            2      9.7145938            180.10310850
            2      4.6805004             24.99722791
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            p-f potential
              4
            2      8.1421366            123.77275231
            2      4.6259863             19.53022800
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            d-f potential
              4
            2      6.6184148             48.37502229
            2      3.2487516              8.89205274
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            -TC     0
            TC-ECP     3     28
            f potential
              2
            2     10.4000000            -26.56244747
            2      5.2000000             -4.58568054
            s-f potential
              4
            2     10.4223462            195.15916591
            2      5.0365160             28.09260333
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            p-f potential
              4
            2      8.9504494            135.28456622
            2      4.8544394             21.80650430
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            d-f potential
              4
            2      6.9456968             54.32972942
            2      3.9705849             11.15506795
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            -RU     0
            RU-ECP     3     28
            f potential
              2
            2     11.3600000            -28.34061627
            2      5.6800000             -4.94462923
            s-f potential
              4
            2     11.1052693            209.82297122
            2      5.4147454             30.65472642
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            p-f potential
              4
            2      9.7712707            146.33618228
            2      5.0739908             24.12787723
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            d-f potential
              4
            2      7.6714231             67.51589667
            2      4.1365647              9.87010415
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            -RH     0
            RH-ECP     3     28
            f potential
              2
            2     12.3100000            -30.09345572
            2      6.1600000             -5.21848192
            s-f potential
              4
            2     11.7200000            225.34775353
            2      5.8200000             32.82318898
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            p-f potential
              4
            2     10.4200000            158.70941159
            2      5.4500000             26.44410049
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            d-f potential
              4
            2      8.8200000             62.75862572
            2      3.8700000             10.97871947
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            -PD     0
            PD-ECP     3     28
            f potential
              2
            2     13.2700000            -31.92955431
            2      6.6300000             -5.39821694
            s-f potential
              4
            2     12.4300000            240.22904033
            2      6.1707594             35.17194347
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            p-f potential
              4
            2     11.0800000            170.41727605
            2      5.8295541             28.47213287
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            d-f potential
              4
            2      9.5100000             69.01384488
            2      4.1397811             11.75086158
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            -AG     0
            AG-ECP     3     28
            f potential
              2
            2     14.2200000            -33.68992012
            2      7.1100000             -5.53112021
            s-f potential
              4
            2     13.1300000            255.13936452
            2      6.5100000             36.86612154
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            p-f potential
              4
            2     11.7400000            182.18186871
            2      6.2000000             30.35775148
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            d-f potential
              4
            2     10.2100000             73.71926087
            2      4.3800000             12.50211712
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            -CD     0
            CD-ECP     3     28
            f potential
              2
            2     15.1847957            -35.47662555
            2      7.5923978             -5.61767685
            s-f potential
              4
            2     13.8358689            270.00948324
            2      6.8572704             38.76730798
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            p-f potential
              4
            2     12.4049710            193.82962939
            2      6.5677995             31.89652523
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            d-f potential
              4
            2     10.8969253             79.19364700
            2      4.6411649             13.23082674
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            -IN     0
            IN-ECP     3     28
            f potential
              2
            2     12.53905600           -13.72807800
            2     12.55256100           -18.20686600
            s-f potential
              4
            2     15.39282200           281.12235000
            2      8.05586400            61.90147000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            p-f potential
              6
            2     13.92867200            67.46215400
            2     13.34723400           134.94925000
            2      7.61413200            14.74614000
            2      7.31836500            29.63926200
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            d-f potential
              6
            2     14.03471500            35.49325400
            2     14.51161600            53.17877300
            2      5.55055000             9.17728100
            2      5.05941500            12.39241000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            -SN     0
            SN-ECP     3     28
            f potential
              2
            2     12.28234800           -12.57633300
            2     12.27215000           -16.59594400
            s-f potential
              4
            2     17.42041400           279.98868200
            2      7.63115500            62.37781000
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            p-f potential
              6
            2     16.13102400            66.16252300
            2     15.62807700           132.17439600
            2      7.32560800            16.33941700
            2      6.94251900            32.48895900
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            d-f potential
              6
            2     15.51497600            36.38744100
            2     15.18816000            54.50784100
            2      5.45602400             8.69682300
            2      5.36310500            12.84020800
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            -SB     0
            SB-ECP     3     28
            f potential
              2
            2     14.44497800           -15.36680100
            2     14.44929500           -20.29613800
            s-f potential
              4
            2     16.33086500           281.07158100
            2      8.55654200            61.71660400
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            p-f potential
              6
            2     14.47033700            67.45738000
            2     13.81619400           134.93350300
            2      8.42492400            14.71634400
            2      8.09272800            29.51851200
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            d-f potential
              6
            2     14.88633100            35.44781500
            2     15.14631900            53.14346600
            2      5.90826700             9.17922300
            2      5.59432200            13.24025300
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            -TE     0
            TE-ECP     3     28
            f potential
              2
            2     15.20616800           -15.74545000
            2     15.20170200           -20.74244800
            s-f potential
              4
            2     16.81447300           281.04584300
            2      8.79352600            61.62065600
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            p-f potential
              6
            2     14.87780100            67.44946400
            2     14.26973100           134.90430400
            2      8.72443500            14.68954700
            2      8.29151500            29.41506300
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            d-f potential
              6
            2     15.20500800            35.43205700
            2     15.22584800            53.13568700
            2      6.07176900             9.06980200
            2      5.80476000            13.12230400
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            -I     0
            I-ECP     3     28
            f potential
              4
            2     19.45860900           -21.84204000
            2     19.34926000           -28.46819100
            2      4.82376700            -0.24371300
            2      4.88431500            -0.32080400
            s-f potential
              7
            2     40.01583500            49.99429300
            2     17.42974700           281.02531700
            2      9.00548400            61.57332600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            p-f potential
              8
            2     15.35546600            67.44284100
            2     14.97183300           134.88113700
            2      8.96016400            14.67505100
            2      8.25909600            29.37566600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            d-f potential
              10
            2     15.06890800            35.43952900
            2     14.55532200            53.17605700
            2      6.71864700             9.06719500
            2      6.45639300            13.20693700
            2      1.19177900             0.08933500
            2      1.29115700             0.05238000
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            -XE     0
            XE-ECP     3     28
            f potential
              4
            2     20.88155700           -23.08929500
            2     20.78344300           -30.07447500
            2      5.25338900            -0.28822700
            2      5.36118800            -0.38692400
            s-f potential
              7
            2     40.00518400            49.99796200
            2     17.81221400           281.01330300
            2      9.30415000            61.53825500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            p-f potential
              8
            2     15.70177200            67.43914200
            2     15.25860800           134.87471100
            2      9.29218400            14.66330000
            2      8.55900300            29.35473000
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            d-f potential
              10
            2     15.18560000            35.43690800
            2     14.28450000            53.19577200
            2      7.12188900             9.04623200
            2      6.99196300            13.22368100
            2      0.62394600             0.08485300
            2      0.64728400             0.04415500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            -CS     0
            CS-ECP     3     46
            f potential
              1
            2      3.1232690            -28.8843090
            s-f potential
              3
            2      4.0797500             84.5477300
            2      2.4174060             16.6541730
            2      3.1232690             28.8843090
            p-f potential
              3
            2      5.5140800            157.0490590
            2      2.1603160             26.4233070
            2      3.1232690             28.8843090
            d-f potential
              3
            2      1.8074100             13.1727530
            2      0.8581820              3.3428330
            2      3.1232690             28.8843090
            -BA     0
            BA-ECP     3     46
            f potential
              1
            2      3.5894650            -33.4731740
            s-f potential
              3
            2      9.5269860            427.8458160
            2      4.4875100            204.4175300
            2      3.5894650             33.4731740
            p-f potential
              3
            2      8.3159300            293.6058640
            2      4.2922170            294.1933160
            2      3.5894650             33.4731740
            d-f potential
              3
            2      5.9161080            112.5504020
            2      2.8748420            181.7826210
            2      3.5894650             33.4731740
            -LA     0
            LA-ECP     3     46
            f potential
              1
            2      4.0286000            -36.0100160
            s-f potential
              3
            2      3.3099000             91.9321770
            2      1.6550000             -3.7887640
            2      4.0286000             36.0100160
            p-f potential
              3
            2      2.8368000             63.7594860
            2      1.4184000             -0.6479580
            2      4.0286000             36.0100160
            d-f potential
              3
            2      2.0213000             36.1161730
            2      1.0107000              0.2191140
            2      4.0286000             36.0100160
            -HF     0
            HF-ECP     3     60
            f potential
              1
            2      1.78576984            10.04672251
            s-f potential
              3
            2     14.76995900          1499.28471073
            2      7.38497940            40.28210136
            2      1.78576984           -10.04672251
            p-f potential
              3
            2      9.84948950           397.73300533
            2      4.92474450            19.31640586
            2      1.78576984           -10.04672251
            d-f potential
              3
            2      6.09675640           101.32980526
            2      3.04837820             5.87343821
            2      1.78576984           -10.04672251
            -TA     0
            TA-ECP     3     60
            f potential
              1
            2      2.01788111            12.01796094
            s-f potential
              3
            2     14.54640770          1345.88064703
            2      7.27320380            36.76680620
            2      2.01788111           -12.01796094
            p-f potential
              3
            2      9.93556529           378.42530145
            2      4.96778243            22.29309086
            2      2.01788111           -12.01796094
            d-f potential
              3
            2      6.34737691           104.88395571
            2      3.17368846             8.75584805
            2      2.01788111           -12.01796094
            -W     0
            W-ECP     3     60
            f potential
              1
            2      2.25888846            14.15257947
            s-f potential
              3
            2     14.32285640          1192.39588226
            2      7.16142810            32.52293315
            2      2.25888846           -14.15257947
            p-f potential
              3
            2     10.02164110           359.03196711
            2      5.01082040            24.03038019
            2      2.25888846           -14.15257947
            d-f potential
              3
            2      6.59799743           108.30134897
            2      3.29899871            10.98252827
            2      2.25888846           -14.15257947
            -RE     0
            RE-ECP     3     60
            f potential
              1
            2      2.50865059            16.44985227
            s-f potential
              3
            2     14.09930510          1038.95157226
            2      7.04965250            29.56173830
            2      2.50865059           -16.44985227
            p-f potential
              3
            2     10.10771690           339.54350965
            2      5.05385830            24.91369646
            2      2.50865059           -16.44985227
            d-f potential
              3
            2      6.84861794           111.69965275
            2      3.42430897            12.62432927
            2      2.50865059           -16.44985227
            -OS     0
            OS-ECP     3     60
            f potential
              1
            2      2.76707510            18.90945701
            s-f potential
              3
            2     13.87575390           885.40571914
            2      6.93787690            25.96704014
            2      2.76707510           -18.90945701
            p-f potential
              3
            2     10.19379260           320.08390185
            2      5.09689620            26.14876493
            2      2.76707510           -18.90945701
            d-f potential
              3
            2      7.09923846           115.04484313
            2      3.54961923            13.62257457
            2      2.76707510           -18.90945701
            -IR     0
            IR-ECP     3     60
            f potential
              1
            2      3.03407192            21.53103107
            s-f potential
              3
            2     13.65220260           732.26919978
            2      6.82610130            26.48472087
            2      3.03407192           -21.53103107
            p-f potential
              3
            2     10.27986840           299.48947357
            2      5.13993410            26.46623354
            2      3.03407192           -21.53103107
            d-f potential
              3
            2      7.34985897           124.45759451
            2      3.67492949            14.03599518
            2      3.03407192           -21.53103107
            -PT     0
            PT-ECP     3     60
            f potential
              1
            2      3.30956857            24.31437573
            s-f potential
              3
            2     13.42865130           579.22386092
            2      6.71432560            29.66949062
            2      3.30956857           -24.31437573
            p-f potential
              3
            2     10.36594420           280.86077422
            2      5.18297210            26.74538204
            2      3.30956857           -24.31437573
            d-f potential
              3
            2      7.60047949           120.39644429
            2      3.80023974            15.81092058
            2      3.30956857           -24.31437573
            -AU     0
            AU-ECP     3     60
            f potential
              2
            2      4.78982000            30.49008890
            2      2.39491000             5.17107381
            s-f potential
              4
            2     13.20510000           426.84667920
            2      6.60255000            37.00708285
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            p-f potential
              4
            2     10.45202000           261.19958038
            2      5.22601000            26.96249604
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            d-f potential
              4
            2      7.85110000           124.79066561
            2      3.92555000            16.30072573
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            -HG     0
            HG-ECP     3     60
            f potential
              1
            2      3.88579112            30.36499643
            s-f potential
              3
            2     12.98154870           275.73721174
            2      6.49077440            49.08921249
            2      3.88579112           -30.36499643
            p-f potential
              3
            2     10.53809580           241.54007398
            2      5.26904790            27.39659081
            2      3.88579112           -30.36499643
            d-f potential
              3
            2      8.10172051           127.86700761
            2      4.05086026            16.60831151
            2      3.88579112           -30.36499643
            -TL     0
            TL-ECP     3     60
            f potential
              4
            2      5.62639900            15.82548800
            2      5.54895200            21.10402100
            2      2.87494600             2.91512700
            2      2.82145100             3.89690300
            s-f potential
              6
            2     12.16780500           281.28466300
            2      8.29490900            62.43425100
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            p-f potential
              8
            2      7.15149200             4.63340800
            2      5.17286500             9.34175600
            2      9.89107200            72.29925300
            2      9.00339100           144.55803700
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            d-f potential
              8
            2      7.13021800            35.94303900
            2      6.92690600            53.90959300
            2      5.41757000            10.38193900
            2      5.13868100            15.58382200
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            -PB     0
            PB-ECP     3     60
            f potential
              2
            2      3.88751200            12.20989200
            2      3.81196300            16.19029100
            s-f potential
              4
            2     12.29630300           281.28549900
            2      8.63263400            62.52021700
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            p-f potential
              6
            2     10.24179000            72.27689700
            2      8.92417600           144.59108300
            2      6.58134200             4.75869300
            2      6.25540300             9.94062100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            d-f potential
              6
            2      7.75433600            35.84850700
            2      7.72028100            53.72434200
            2      4.97026400            10.11525600
            2      4.56378900            14.83373100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            -BI     0
            BI-ECP     3     60
            f potential
              2
            2      4.21454600            13.71338300
            2      4.13340000            18.19430800
            s-f potential
              4
            2     13.04309000           283.26422700
            2      8.22168200            62.47195900
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            p-f potential
              6
            2     10.46777700            72.00149900
            2      9.11890100           144.00227700
            2      6.75479100             5.00794500
            2      6.25259200             9.99155000
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            d-f potential
              6
            2      8.08147400            36.39625900
            2      7.89059500            54.59766400
            2      4.95555600             9.98429400
            2      4.70455900            14.98148500
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            -PO     0
            PO-ECP     3     60
            f potential
              4
            2      5.01327000            17.42829500
            2      4.98464000            23.38035300
            2      1.32676000             0.16339200
            2      1.52875800             0.32456600
            s-f potential
              6
            2     13.27722700           283.24470600
            2      8.39951800            62.39646100
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            p-f potential
              8
            2     10.66568200            71.99171600
            2      9.28375300           143.97187100
            2      6.87274900             4.94961500
            2      6.32615000             9.74049900
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            d-f potential
              8
            2      8.21486600            36.37838300
            2      8.00869600            54.56271500
            2      5.05522700             9.88949900
            2      4.78255300            14.69387700
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            -AT     0
            AT-ECP     3     60
            f potential
              4
            2      5.81216300            19.87019800
            2      5.75371500            26.41645200
            2      2.51347200             0.99497000
            2      2.53626100             1.49070100
            s-f potential
              7
            2     30.20083200            49.95715800
            2     13.61230600           283.21037100
            2      8.52934000            62.28105200
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            p-f potential
              8
            2     10.85406500            71.98237100
            2      9.46822900           143.90353200
            2      7.03111400             4.87175900
            2      6.14385800             8.98305900
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            d-f potential
              8
            2      8.31351500            36.36323700
            2      7.99896500            54.54897000
            2      5.17996600             9.77628500
            2      4.94222600            14.26475500
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            -RN     0
            RN-ECP     3     60
            f potential
              4
            2      6.34857100            21.79729000
            2      6.29594900            28.94680500
            2      2.88211800             1.44736500
            2      2.90804800             2.17796400
            s-f potential
              7
            2     30.15124200            49.96555100
            2     14.52124100           283.07000000
            2      8.05203800            62.00287000
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            p-f potential
              8
            2     11.00994200            71.96911900
            2      9.61762500           143.86055900
            2      7.33600800             4.71476100
            2      6.40625300             9.01306500
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            d-f potential
              8
            2      8.36922000            36.36836500
            2      8.11697500            54.55176100
            2      5.35365600             9.63448700
            2      5.09721200            14.38790200
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/wB97XD_def2SVPD/Gau-46166.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/wB97XD_def2SVPD/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=     46188.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                13-Aug-2021 
 ******************************************
 %NoSave
 %nproc=8
 Will use up to    8 processors via shared memory.
 %mem=40GB
 %chk=10_L-serine_conformer04_STD_wB97XD_def2SVPD
 ----------------------------------------------------------------------
 #P wB97XD/Gen Integral=UltraFineGrid SCF=(NoSymm,MaxCyc=120) Polar=ROA
  Guess=Read Geom=Check CPHF=RdFreq
 ----------------------------------------------------------------------
 1/29=2,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=-58,75=-5,116=-2/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=120,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Fri Aug 13 10:47:05 2021, MaxMem=  5368709120 cpu:               2.0 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 -----------------
 ROA calculations.
 -----------------
 Structure from the checkpoint file:  "10_L-serine_conformer04_STD_wB97XD_def2SVPD.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  C                                                 1.251931000000     -0.663665000000      0.331107000000
  C                                                 0.190209000000      0.204684000000     -0.343882000000
  C                                                -1.219712000000     -0.345036000000     -0.068508000000
  O                                                -2.135841000000      0.604858000000      0.141712000000
  O                                                 2.566231000000     -0.222950000000      0.011296000000
  N                                                 0.254758000000      1.625934000000      0.010270000000
  O                                                -1.475770000000     -1.518722000000     -0.066506000000
  H                                                 0.319391000000      0.128518000000     -1.428362000000
  H                                                 1.154507000000     -0.574017000000      1.416069000000
  H                                                 1.091659000000     -1.710334000000      0.069937000000
  H                                                -1.642859000000      1.455867000000      0.091840000000
  H                                                 0.567016000000      1.739291000000      0.969467000000
  H                                                 0.922994000000      2.115293000000     -0.569730000000
  H                                                 2.832457000000     -0.617545000000     -0.825436000000
 Recover connectivity data from disk.
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     14 NQM=       14 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12          16          16          14          16           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000  15.9949146  15.9949146  14.0030740  15.9949146   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           0           0           2           0           1           1           1
 AtZEff=   3.6000000   3.6000000   3.6000000   5.6000000   5.6000000   4.5500000   5.6000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.4037610   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   8.0000000   8.0000000   7.0000000   8.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14
 IAtWgt=           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1
 AtZEff=   1.0000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000
 Using perturbation frequencies:    0.088559
 Leave Link  101 at Fri Aug 13 10:47:06 2021, MaxMem=  5368709120 cpu:               1.4 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.251931   -0.663665    0.331107
      2          6           0        0.190209    0.204684   -0.343882
      3          6           0       -1.219712   -0.345036   -0.068508
      4          8           0       -2.135841    0.604858    0.141712
      5          8           0        2.566231   -0.222950    0.011296
      6          7           0        0.254758    1.625934    0.010270
      7          8           0       -1.475770   -1.518722   -0.066506
      8          1           0        0.319391    0.128518   -1.428362
      9          1           0        1.154507   -0.574017    1.416069
     10          1           0        1.091659   -1.710334    0.069937
     11          1           0       -1.642859    1.455867    0.091840
     12          1           0        0.567016    1.739291    0.969467
     13          1           0        0.922994    2.115293   -0.569730
     14          1           0        2.832457   -0.617545   -0.825436
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528690   0.000000
     3  C    2.523933   1.538148   0.000000
     4  O    3.622433   2.409658   1.336332   0.000000
     5  O    1.422636   2.440185   3.788752   4.776165   0.000000
     6  N    2.517847   1.466132   2.462720   2.602852   2.959946
     7  O    2.886100   2.412996   1.201295   2.233526   4.245333
     8  H    2.143109   1.094800   2.107675   2.952998   2.691549
     9  H    1.093010   2.152597   2.809505   3.720231   2.022276
    10  H    1.090602   2.156653   2.688055   3.972659   2.095260
    11  H    3.595758   2.261736   1.856884   0.984751   4.532257
    12  H    2.578916   2.054723   2.934997   3.045908   2.960632
    13  H    2.939781   2.058739   3.300853   3.484829   2.916367
    14  H    1.959026   2.808813   4.131256   5.207075   0.962654
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.590193   0.000000
     8  H    2.077521   2.791174   0.000000
     9  H    2.761450   3.163677   3.046598   0.000000
    10  H    3.440152   2.578182   2.494529   1.762736   0.000000
    11  H    1.906968   2.983483   2.814835   3.701252   4.183646
    12  H    1.015093   3.982570   2.899223   2.428167   3.603376
    13  H    1.011144   4.383306   2.246967   3.351027   3.882402
    14  H    3.517973   4.466421   2.689913   2.800313   2.241932
                   11         12         13         14
    11  H    0.000000
    12  H    2.394599   0.000000
    13  H    2.730590   1.623954   0.000000
    14  H    5.016860   3.729420   3.343626   0.000000
 Stoichiometry    C3H7NO3
 Framework group  C1[X(C3H7NO3)]
 Deg. of freedom    36
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.76D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.251931   -0.663665    0.331107
      2          6           0        0.190209    0.204684   -0.343882
      3          6           0       -1.219712   -0.345036   -0.068508
      4          8           0       -2.135841    0.604859    0.141712
      5          8           0        2.566231   -0.222951    0.011296
      6          7           0        0.254758    1.625934    0.010270
      7          8           0       -1.475770   -1.518722   -0.066506
      8          1           0        0.319391    0.128518   -1.428362
      9          1           0        1.154507   -0.574017    1.416069
     10          1           0        1.091659   -1.710334    0.069937
     11          1           0       -1.642859    1.455867    0.091840
     12          1           0        0.567016    1.739291    0.969467
     13          1           0        0.922995    2.115293   -0.569730
     14          1           0        2.832457   -0.617546   -0.825436
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.5840691           1.8388701           1.3785007
 Leave Link  202 at Fri Aug 13 10:47:06 2021, MaxMem=  5368709120 cpu:               0.2 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       8      9     10     11     12     13     14
 S 3 1.00
     Exponent=  1.3010701000D+01 Coefficients=  1.9682158000D-02
     Exponent=  1.9622572000D+00 Coefficients=  1.3796524000D-01
     Exponent=  4.4453796000D-01 Coefficients=  4.7831935000D-01
 S 1 1.00
     Exponent=  1.2194962000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.1704099050D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       1      2      3
 S 5 1.00
     Exponent=  1.2384016938D+03 Coefficients=  5.4568832082D-03
     Exponent=  1.8629004992D+02 Coefficients=  4.0638409211D-02
     Exponent=  4.2251176346D+01 Coefficients=  1.8025593888D-01
     Exponent=  1.1676557932D+01 Coefficients=  4.6315121755D-01
     Exponent=  3.5930506482D+00 Coefficients=  4.4087173314D-01
 S 1 1.00
     Exponent=  4.0245147363D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3090182668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  6.7053540256D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  9.4680970621D+00 Coefficients=  3.8387871728D-02
     Exponent=  2.0103545142D+00 Coefficients=  2.1117025112D-01
     Exponent=  5.4771004707D-01 Coefficients=  5.1328172114D-01
 P 1 1.00
     Exponent=  1.5268613795D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.1713185140D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       6
 S 5 1.00
     Exponent=  1.7128415853D+03 Coefficients= -5.3934125305D-03
     Exponent=  2.5764812677D+02 Coefficients= -4.0221581118D-02
     Exponent=  5.8458245853D+01 Coefficients= -1.7931144990D-01
     Exponent=  1.6198367905D+01 Coefficients= -4.6376317823D-01
     Exponent=  5.0052600809D+00 Coefficients= -4.4171422662D-01
 S 1 1.00
     Exponent=  5.8731856571D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.8764592253D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  9.6171241529D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.3571470233D+01 Coefficients= -4.0072398852D-02
     Exponent=  2.9257372874D+00 Coefficients= -2.1807045028D-01
     Exponent=  7.9927750754D-01 Coefficients= -5.1294466049D-01
 P 1 1.00
     Exponent=  2.1954348034D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.6697708112D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       4      5      7
 S 5 1.00
     Exponent=  2.2661767785D+03 Coefficients= -5.3431809926D-03
     Exponent=  3.4087010191D+02 Coefficients= -3.9890039230D-02
     Exponent=  7.7363135167D+01 Coefficients= -1.7853911985D-01
     Exponent=  2.1479644940D+01 Coefficients= -4.6427684959D-01
     Exponent=  6.6589433124D+00 Coefficients= -4.4309745172D-01
 S 1 1.00
     Exponent=  8.0975975668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  2.5530772234D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  7.6572453250D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.7721504317D+01 Coefficients=  4.3394573193D-02
     Exponent=  3.8635505440D+00 Coefficients=  2.3094120765D-01
     Exponent=  1.0480920883D+00 Coefficients=  5.1375311064D-01
 P 1 1.00
     Exponent=  2.7641544411D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  6.9002276350D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.2000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.7992024323D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   219 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   303 primitive gaussians,   219 cartesian basis functions
    28 alpha electrons       28 beta electrons
       nuclear repulsion energy       321.8548095216 Hartrees.
 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 HFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.222036 cShort=  0.000000 cLong=  0.777964
 DFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.000000 cShort=  0.000000 cLong=  1.000000
 NAtoms=   14 NActive=   14 NUniq=   14 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D2 Dispersion energy=       -0.0066810770 Hartrees.
 Nuclear repulsion after empirical dispersion term =      321.8481284446 Hartrees.
 Leave Link  301 at Fri Aug 13 10:47:08 2021, MaxMem=  5368709120 cpu:               7.0 elap:               1.0
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   205 RedAO= T EigKep=  6.05D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   219   219   219   219   219 MxSgAt=    14 MxSgA2=    14.
 Leave Link  302 at Fri Aug 13 10:47:08 2021, MaxMem=  5368709120 cpu:               2.4 elap:               0.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Fri Aug 13 10:47:09 2021, MaxMem=  5368709120 cpu:               0.4 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "10_L-serine_conformer04_STD_wB97XD_def2SVPD.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Fri Aug 13 10:47:09 2021, MaxMem=  5368709120 cpu:               2.2 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  5368709120 LenX=  5368609234 LenY=  5368560832
 Requested convergence on RMS density matrix=1.00D-08 within 120 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -398.572279004128    
 DIIS: error= 4.23D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -398.572279004128     IErMin= 1 ErrMin= 4.23D-03
 ErrMax= 4.23D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-02 BMatP= 1.28D-02
 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.23D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.415 Goal=   None    Shift=    0.000
 GapD=    0.415 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.13D-03 MaxDP=1.06D-01              OVMax= 1.50D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.12D-03    CP:  9.88D-01
 E= -398.582922293415     Delta-E=       -0.010643289287 Rises=F Damp=F
 DIIS: error= 8.77D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -398.582922293415     IErMin= 2 ErrMin= 8.77D-04
 ErrMax= 8.77D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-04 BMatP= 1.28D-02
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.77D-03
 Coeff-Com:  0.793D-02 0.992D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.786D-02 0.992D+00
 Gap=     0.413 Goal=   None    Shift=    0.000
 RMSDP=7.27D-04 MaxDP=2.07D-02 DE=-1.06D-02 OVMax= 7.00D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.30D-04    CP:  9.83D-01  1.14D+00
 E= -398.583304419240     Delta-E=       -0.000382125825 Rises=F Damp=F
 DIIS: error= 1.01D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -398.583304419240     IErMin= 2 ErrMin= 8.77D-04
 ErrMax= 1.01D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-04 BMatP= 5.57D-04
 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02
 Coeff-Com: -0.519D-01 0.487D+00 0.565D+00
 Coeff-En:   0.000D+00 0.151D+00 0.849D+00
 Coeff:     -0.514D-01 0.484D+00 0.568D+00
 Gap=     0.410 Goal=   None    Shift=    0.000
 RMSDP=1.47D-04 MaxDP=3.77D-03 DE=-3.82D-04 OVMax= 2.64D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.97D-05    CP:  9.83D-01  1.17D+00  9.95D-01
 E= -398.583620774097     Delta-E=       -0.000316354857 Rises=F Damp=F
 DIIS: error= 1.43D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -398.583620774097     IErMin= 4 ErrMin= 1.43D-04
 ErrMax= 1.43D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 4.65D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03
 Coeff-Com: -0.174D-01 0.975D-01 0.173D+00 0.747D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.173D-01 0.974D-01 0.172D+00 0.748D+00
 Gap=     0.409 Goal=   None    Shift=    0.000
 RMSDP=6.36D-05 MaxDP=2.10D-03 DE=-3.16D-04 OVMax= 8.00D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.76D-05    CP:  9.82D-01  1.17D+00  1.08D+00  1.09D+00
 E= -398.583632333723     Delta-E=       -0.000011559626 Rises=F Damp=F
 DIIS: error= 5.69D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -398.583632333723     IErMin= 5 ErrMin= 5.69D-05
 ErrMax= 5.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 1.20D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.268D-02-0.439D-01-0.412D-01 0.241D+00 0.842D+00
 Coeff:      0.268D-02-0.439D-01-0.412D-01 0.241D+00 0.842D+00
 Gap=     0.409 Goal=   None    Shift=    0.000
 RMSDP=2.49D-05 MaxDP=8.17D-04 DE=-1.16D-05 OVMax= 3.77D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.27D-05    CP:  9.82D-01  1.18D+00  1.11D+00  1.17D+00  1.04D+00
 E= -398.583634423738     Delta-E=       -0.000002090015 Rises=F Damp=F
 DIIS: error= 1.11D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -398.583634423738     IErMin= 6 ErrMin= 1.11D-05
 ErrMax= 1.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-08 BMatP= 1.69D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.150D-02-0.180D-01-0.185D-01 0.542D-01 0.273D+00 0.708D+00
 Coeff:      0.150D-02-0.180D-01-0.185D-01 0.542D-01 0.273D+00 0.708D+00
 Gap=     0.409 Goal=   None    Shift=    0.000
 RMSDP=4.57D-06 MaxDP=3.15D-04 DE=-2.09D-06 OVMax= 1.17D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.12D-06    CP:  9.82D-01  1.18D+00  1.12D+00  1.18D+00  1.09D+00
                    CP:  1.17D+00
 E= -398.583634513934     Delta-E=       -0.000000090196 Rises=F Damp=F
 DIIS: error= 6.30D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -398.583634513934     IErMin= 7 ErrMin= 6.30D-06
 ErrMax= 6.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-08 BMatP= 9.30D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D-03 0.428D-03 0.224D-03-0.251D-01-0.460D-01 0.352D+00
 Coeff-Com:  0.719D+00
 Coeff:      0.158D-03 0.428D-03 0.224D-03-0.251D-01-0.460D-01 0.352D+00
 Coeff:      0.719D+00
 Gap=     0.409 Goal=   None    Shift=    0.000
 RMSDP=2.40D-06 MaxDP=1.71D-04 DE=-9.02D-08 OVMax= 7.70D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.42D-06    CP:  9.82D-01  1.18D+00  1.12D+00  1.18D+00  1.11D+00
                    CP:  1.30D+00  1.14D+00
 E= -398.583634545214     Delta-E=       -0.000000031280 Rises=F Damp=F
 DIIS: error= 2.04D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -398.583634545214     IErMin= 8 ErrMin= 2.04D-06
 ErrMax= 2.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 2.92D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-03 0.244D-02 0.255D-02-0.172D-01-0.526D-01 0.506D-01
 Coeff-Com:  0.302D+00 0.713D+00
 Coeff:     -0.118D-03 0.244D-02 0.255D-02-0.172D-01-0.526D-01 0.506D-01
 Coeff:      0.302D+00 0.713D+00
 Gap=     0.409 Goal=   None    Shift=    0.000
 RMSDP=9.84D-07 MaxDP=7.79D-05 DE=-3.13D-08 OVMax= 2.17D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.18D-07    CP:  9.82D-01  1.18D+00  1.11D+00  1.18D+00  1.11D+00
                    CP:  1.34D+00  1.28D+00  1.22D+00
 E= -398.583634548436     Delta-E=       -0.000000003222 Rises=F Damp=F
 DIIS: error= 7.07D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -398.583634548436     IErMin= 9 ErrMin= 7.07D-07
 ErrMax= 7.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-10 BMatP= 3.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.590D-04 0.867D-03 0.907D-03-0.421D-02-0.153D-01-0.205D-01
 Coeff-Com:  0.436D-01 0.273D+00 0.721D+00
 Coeff:     -0.590D-04 0.867D-03 0.907D-03-0.421D-02-0.153D-01-0.205D-01
 Coeff:      0.436D-01 0.273D+00 0.721D+00
 Gap=     0.409 Goal=   None    Shift=    0.000
 RMSDP=4.42D-07 MaxDP=4.09D-05 DE=-3.22D-09 OVMax= 6.75D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.56D-07    CP:  9.82D-01  1.18D+00  1.11D+00  1.18D+00  1.12D+00
                    CP:  1.36D+00  1.35D+00  1.37D+00  1.21D+00
 E= -398.583634548783     Delta-E=       -0.000000000346 Rises=F Damp=F
 DIIS: error= 1.58D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -398.583634548783     IErMin=10 ErrMin= 1.58D-07
 ErrMax= 1.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-11 BMatP= 2.72D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.565D-05-0.442D-05-0.251D-04 0.699D-03 0.142D-02-0.125D-01
 Coeff-Com: -0.204D-01-0.385D-02 0.213D+00 0.822D+00
 Coeff:     -0.565D-05-0.442D-05-0.251D-04 0.699D-03 0.142D-02-0.125D-01
 Coeff:     -0.204D-01-0.385D-02 0.213D+00 0.822D+00
 Gap=     0.409 Goal=   None    Shift=    0.000
 RMSDP=1.53D-07 MaxDP=1.15D-05 DE=-3.46D-10 OVMax= 2.90D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.28D-08    CP:  9.82D-01  1.18D+00  1.11D+00  1.18D+00  1.12D+00
                    CP:  1.36D+00  1.37D+00  1.43D+00  1.31D+00  1.11D+00
 E= -398.583634548806     Delta-E=       -0.000000000023 Rises=F Damp=F
 DIIS: error= 5.85D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -398.583634548806     IErMin=11 ErrMin= 5.85D-08
 ErrMax= 5.85D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-12 BMatP= 2.38D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.467D-05-0.102D-03-0.120D-03 0.788D-03 0.238D-02-0.204D-02
 Coeff-Com: -0.121D-01-0.341D-01-0.483D-02 0.295D+00 0.755D+00
 Coeff:      0.467D-05-0.102D-03-0.120D-03 0.788D-03 0.238D-02-0.204D-02
 Coeff:     -0.121D-01-0.341D-01-0.483D-02 0.295D+00 0.755D+00
 Gap=     0.409 Goal=   None    Shift=    0.000
 RMSDP=4.76D-08 MaxDP=3.71D-06 DE=-2.34D-11 OVMax= 9.20D-07

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.66D-08    CP:  9.82D-01  1.18D+00  1.11D+00  1.18D+00  1.12D+00
                    CP:  1.36D+00  1.38D+00  1.45D+00  1.35D+00  1.21D+00
                    CP:  1.16D+00
 E= -398.583634548793     Delta-E=        0.000000000013 Rises=F Damp=F
 DIIS: error= 1.74D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -398.583634548806     IErMin=12 ErrMin= 1.74D-08
 ErrMax= 1.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-13 BMatP= 3.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.198D-05-0.295D-04-0.345D-04 0.152D-03 0.517D-03 0.641D-03
 Coeff-Com: -0.128D-02-0.940D-02-0.218D-01-0.444D-03 0.211D+00 0.821D+00
 Coeff:      0.198D-05-0.295D-04-0.345D-04 0.152D-03 0.517D-03 0.641D-03
 Coeff:     -0.128D-02-0.940D-02-0.218D-01-0.444D-03 0.211D+00 0.821D+00
 Gap=     0.409 Goal=   None    Shift=    0.000
 RMSDP=1.50D-08 MaxDP=1.30D-06 DE= 1.32D-11 OVMax= 3.72D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.52D-09    CP:  9.82D-01  1.18D+00  1.11D+00  1.18D+00  1.12D+00
                    CP:  1.36D+00  1.38D+00  1.45D+00  1.36D+00  1.25D+00
                    CP:  1.26D+00  1.12D+00
 E= -398.583634548807     Delta-E=       -0.000000000014 Rises=F Damp=F
 DIIS: error= 7.21D-09 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -398.583634548807     IErMin=13 ErrMin= 7.21D-09
 ErrMax= 7.21D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-14 BMatP= 2.65D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.302D-07 0.311D-05 0.354D-05-0.430D-04-0.121D-03 0.410D-03
 Coeff-Com:  0.107D-02 0.110D-02-0.591D-02-0.362D-01-0.287D-01 0.262D+00
 Coeff-Com:  0.806D+00
 Coeff:      0.302D-07 0.311D-05 0.354D-05-0.430D-04-0.121D-03 0.410D-03
 Coeff:      0.107D-02 0.110D-02-0.591D-02-0.362D-01-0.287D-01 0.262D+00
 Coeff:      0.806D+00
 Gap=     0.409 Goal=   None    Shift=    0.000
 RMSDP=3.75D-09 MaxDP=2.44D-07 DE=-1.43D-11 OVMax= 1.56D-07

 SCF Done:  E(RwB97XD) =  -398.583634549     A.U. after   13 cycles
            NFock= 13  Conv=0.37D-08     -V/T= 2.0095
 KE= 3.948482630316D+02 PE=-1.576784896399D+03 EE= 4.615048703740D+02
 Leave Link  502 at Fri Aug 13 10:48:03 2021, MaxMem=  5368709120 cpu:             422.5 elap:              53.0
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   205
 NBasis=   205 NAE=    28 NBE=    28 NFC=     0 NFV=     0
 NROrb=    205 NOA=    28 NOB=    28 NVA=   177 NVB=   177

 **** Warning!!: The largest alpha MO coefficient is  0.29247966D+02

 Leave Link  801 at Fri Aug 13 10:48:03 2021, MaxMem=  5368709120 cpu:               0.5 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         4250 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=    5368709120 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.088559
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          14
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 8.26D-14 8.33D-09 XBig12= 1.00D+00 2.93D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 8.26D-14 8.33D-09 XBig12= 2.12D-01 7.06D-02.
     11 vectors produced by pass  2 Test12= 8.26D-14 8.33D-09 XBig12= 2.91D-02 3.72D-02.
     11 vectors produced by pass  3 Test12= 8.26D-14 8.33D-09 XBig12= 1.86D-03 9.65D-03.
     11 vectors produced by pass  4 Test12= 8.26D-14 8.33D-09 XBig12= 9.52D-05 2.37D-03.
     11 vectors produced by pass  5 Test12= 8.26D-14 8.33D-09 XBig12= 2.62D-06 2.23D-04.
     11 vectors produced by pass  6 Test12= 8.26D-14 8.33D-09 XBig12= 1.04D-07 4.91D-05.
     11 vectors produced by pass  7 Test12= 8.26D-14 8.33D-09 XBig12= 2.49D-09 7.83D-06.
     11 vectors produced by pass  8 Test12= 8.26D-14 8.33D-09 XBig12= 4.82D-11 1.38D-06.
      7 vectors produced by pass  9 Test12= 8.26D-14 8.33D-09 XBig12= 6.58D-13 1.67D-07.
      3 vectors produced by pass 10 Test12= 8.26D-14 8.33D-09 XBig12= 8.47D-15 1.53D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   109 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.088559:
                1             2             3 
      1  0.646209D+02
      2  0.240516D+00  0.634294D+02
      3 -0.166091D+01  0.410705D+00  0.481083D+02
 Isotropic polarizability for W=    0.088559       58.72 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.088559:
                 1             2             3 
      1   0.220612D+02 -0.179799D+01 -0.248951D+01
      2  -0.172206D+02  0.152830D+01  0.647228D+00
      3  -0.484060D+01  0.269685D+00  0.184228D+01
      4   0.335145D+01 -0.107978D+02 -0.164255D+01
      5  -0.322483D+01 -0.395348D+01  0.277936D+02
      6  -0.155764D+01 -0.450584D+00  0.561150D+01
 Dipole-magnetic dipole polarizability for W=    0.088559:
                 1             2             3 
      1  -0.410141D-01 -0.172189D+01 -0.127565D+01
      2  -0.514251D-01 -0.458215D+00  0.125030D+02
      3   0.466747D+01  0.623129D+01  0.141150D+01
 DQ contribution to OR G for W=    0.088559:
                 1             2             3 
      1  -0.231092D+01 -0.109781D+01 -0.534181D+01
      2   0.735325D+00 -0.849147D-01  0.326342D+02
      3   0.514944D+01 -0.642282D+01  0.239584D+01
 Optical Rotation G' tensor for W=    0.088559:
                 1             2             3 
      1  -0.101087D+00  0.398017D+00 -0.872003D+00
      2   0.398017D+00  0.664015D+00 -0.140714D+01
      3  -0.872003D+00 -0.140714D+01  0.349345D+00
 OR G Eigenvalues:    -1.1063    -0.2377     2.2562  Iso=    -0.3041
 Eigenvectors:
   (1)   0.452049   0.490537   0.745000
   (2)   0.818359  -0.560363  -0.127597
   (3)   0.354880   0.667358  -0.654748
 w=    0.088559 a.u., Optical Rotation Beta=     -0.3041 au.
 Molar Mass =    105.0932 grams/mole, [Alpha] ( 5145.0 A) =     -146.73 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=   21115 ScalPx= 6.67D+01
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21115 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 1.31D+03
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 1.38D-14 2.78D-09 XBig12= 1.00D+00 3.54D-01.
     30 vectors produced by pass  1 Test12= 1.38D-14 2.78D-09 XBig12= 1.31D-01 5.07D-02.
     30 vectors produced by pass  2 Test12= 1.38D-14 2.78D-09 XBig12= 1.94D-03 6.10D-03.
     30 vectors produced by pass  3 Test12= 1.38D-14 2.78D-09 XBig12= 2.08D-05 5.58D-04.
     30 vectors produced by pass  4 Test12= 1.38D-14 2.78D-09 XBig12= 2.01D-07 4.65D-05.
     30 vectors produced by pass  5 Test12= 1.38D-14 2.78D-09 XBig12= 1.42D-09 4.20D-06.
     30 vectors produced by pass  6 Test12= 1.38D-14 2.78D-09 XBig12= 8.07D-12 3.33D-07.
     30 vectors produced by pass  7 Test12= 1.38D-14 2.78D-09 XBig12= 3.79D-14 2.06D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-15
 Solved reduced A of dimension   240 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21115 ScalPx= 3.05D+03
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21115 ScalPx= 3.05D+03
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21115 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 1.74D+03
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.646209D+02  0.240516D+00 -0.166091D+01
      2   0.240516D+00  0.634294D+02  0.410705D+00
      3  -0.166091D+01  0.410705D+00  0.481083D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1  -0.410141D-01 -0.172189D+01 -0.127565D+01
      2  -0.514251D-01 -0.458215D+00  0.125030D+02
      3   0.466747D+01  0.623129D+01  0.141150D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.220612D+02 -0.179799D+01 -0.248951D+01
      2  -0.172206D+02  0.152830D+01  0.647228D+00
      3  -0.484060D+01  0.269685D+00  0.184228D+01
      4   0.335145D+01 -0.107978D+02 -0.164255D+01
      5  -0.322483D+01 -0.395348D+01  0.277936D+02
      6  -0.155764D+01 -0.450584D+00  0.561150D+01
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.445988D+00 -0.184796D+01  0.919987D+00 -0.315016D+01  0.141532D+01
      2  -0.184796D+01  0.211592D+01 -0.246337D+00  0.141532D+01  0.420147D+01
      3   0.919987D+00 -0.246337D+00  0.143716D+01 -0.358224D+00  0.113555D+01
                 6             7             8             9            10 
      1  -0.358224D+00  0.194530D+01 -0.502310D+00  0.982569D+00 -0.195643D+00
      2   0.113555D+01 -0.502310D+00  0.143110D+01 -0.154271D-01  0.276326D+01
      3  -0.290262D+00  0.982569D+00 -0.154271D-01 -0.700363D+01 -0.791072D+00
                11            12            13            14            15 
      1   0.276326D+01 -0.791072D+00  0.262751D+01 -0.390641D+00  0.602533D-01
      2  -0.164324D+01  0.502240D+00 -0.390641D+00 -0.293556D+01 -0.678393D+00
      3   0.502240D+00 -0.570660D+00  0.602533D-01 -0.678393D+00  0.748015D+00
                16            17            18            19            20 
      1  -0.883227D+00  0.988981D+00 -0.121954D+01 -0.173677D+01 -0.183449D+01
      2   0.988981D+00 -0.897008D+00  0.301315D+00 -0.183449D+01  0.191074D+01
      3  -0.121954D+01  0.301315D+00  0.679037D+01 -0.613587D-01  0.132199D+00
                21            22            23            24            25 
      1  -0.613587D-01  0.394889D+00  0.226301D+01  0.201341D+00 -0.932750D+00
      2   0.132199D+00  0.226301D+01  0.630298D+01  0.483762D-01  0.238613D+00
      3  -0.242188D+00  0.201341D+00  0.483762D-01  0.586389D+00 -0.139773D+00
                26            27            28            29            30 
      1   0.238613D+00 -0.139773D+00 -0.818877D+01  0.161808D+01  0.550539D+00
      2   0.473224D+00  0.277319D+00  0.161808D+01 -0.296133D+01 -0.205899D+00
      3   0.277319D+00 -0.424390D+00  0.550539D+00 -0.205899D+00 -0.108622D+01
                31            32            33            34            35 
      1  -0.159414D+01 -0.365529D+01  0.345001D-01  0.157998D+01 -0.165769D+00
      2  -0.365529D+01 -0.737817D+00  0.258143D+00 -0.165769D+00  0.230302D+00
      3   0.345001D-01  0.258143D+00  0.568346D+00 -0.168809D+01  0.123426D+01
                36            37            38            39            40 
      1  -0.168809D+01  0.722358D+01  0.636099D+00  0.100389D+01  0.275131D+01
      2   0.123426D+01  0.636099D+00  0.363197D+00 -0.372563D+00  0.743080D+00
      3   0.894787D+00  0.100389D+01 -0.372563D+00 -0.106198D+01 -0.698695D+00
                41            42            43            44            45 
      1   0.743080D+00 -0.698695D+00  0.249170D+01 -0.512727D+00 -0.742461D+00
      2   0.115630D+01  0.296513D+00 -0.512727D+00  0.750012D+00  0.130229D+01
      3   0.296513D+00  0.172500D+01 -0.742461D+00  0.130229D+01  0.399767D+01
                46            47            48            49            50 
      1  -0.225800D+01 -0.174549D+01  0.983109D+00 -0.111463D+01 -0.163156D+01
      2  -0.174549D+01 -0.212373D+01  0.169980D+00 -0.163156D+01  0.459929D+01
      3   0.983109D+00  0.169980D+00 -0.217299D+01  0.408209D+00  0.615132D+00
                51            52            53            54            55 
      1   0.408209D+00  0.115445D+01  0.434139D+00 -0.211508D+01 -0.231737D+01
      2   0.615132D+00  0.434139D+00  0.509512D+00 -0.107461D+01 -0.310992D+01
      3  -0.751296D+00 -0.211508D+01 -0.107461D+01 -0.364026D+01 -0.671151D-01
                56            57            58            59            60 
      1  -0.310992D+01 -0.671151D-01 -0.458298D+01 -0.268174D+01 -0.557423D-01
      2  -0.290208D+01 -0.218011D+00 -0.268174D+01 -0.131607D+02 -0.127160D+00
      3  -0.218011D+00 -0.474646D+00 -0.557423D-01 -0.127160D+00 -0.256657D+01
                61            62            63            64            65 
      1   0.128178D-01 -0.342000D-01 -0.105446D+01  0.453407D+00 -0.495802D+00
      2  -0.342000D-01  0.172444D-01 -0.311728D+01 -0.495802D+00  0.454782D+00
      3  -0.105446D+01 -0.311728D+01 -0.181767D-01 -0.112469D+01 -0.492833D-01
                66            67            68            69            70 
      1  -0.112469D+01 -0.110793D+01  0.364058D+00  0.131923D+00 -0.179408D+01
      2  -0.492833D-01  0.364058D+00  0.422463D+00 -0.104864D+01 -0.177192D+00
      3   0.102528D+01  0.131923D+00 -0.104864D+01 -0.528472D+00  0.895332D+00
                71            72            73            74            75 
      1  -0.177192D+00  0.895332D+00 -0.668480D-03  0.261853D+00  0.932621D+00
      2  -0.149127D+01 -0.215416D-01  0.261853D+00 -0.337541D+00  0.100141D+00
      3  -0.215416D-01 -0.813468D+01  0.932621D+00  0.100141D+00 -0.677748D+00
                76            77            78            79            80 
      1   0.868713D+00 -0.144970D+00 -0.511662D-02  0.171273D+01 -0.201373D+00
      2  -0.144970D+00 -0.397412D+00  0.959925D+00 -0.201373D+00  0.135774D+01
      3  -0.511662D-02  0.959925D+00  0.639138D+00  0.131699D+00 -0.604268D+00
                81            82            83            84            85 
      1   0.131699D+00 -0.632409D+00 -0.949049D+00 -0.376825D+00 -0.152020D+01
      2  -0.604268D+00 -0.949049D+00 -0.390607D+00  0.719053D-01 -0.936473D-02
      3   0.819125D+01 -0.376825D+00  0.719053D-01 -0.180091D+00  0.156519D-01
                86            87            88            89            90 
      1  -0.936473D-02  0.156519D-01 -0.104606D+01  0.961211D-01 -0.117541D+00
      2  -0.796173D+01 -0.442706D+00  0.961211D-01 -0.120968D+01 -0.107505D+01
      3  -0.442706D+00 -0.112682D+01 -0.117541D+00 -0.107505D+01  0.208230D-01
                91            92            93            94            95 
      1   0.250242D+01  0.197120D+01 -0.295706D+00  0.457305D+01  0.240417D+00
      2   0.197120D+01  0.932961D+00  0.396723D-01  0.240417D+00  0.484011D+01
      3  -0.295706D+00  0.396723D-01 -0.277163D+00 -0.269494D+00  0.117936D+00
                96            97            98            99           100 
      1  -0.269494D+00 -0.472731D+00 -0.148433D+00 -0.554668D+00  0.419858D+00
      2   0.117936D+00 -0.148433D+00 -0.118359D+00  0.562781D+00  0.783697D+00
      3   0.882281D+00 -0.554668D+00  0.562781D+00  0.844910D-01  0.831268D+00
               101           102           103           104           105 
      1   0.783697D+00  0.831268D+00  0.658392D+00  0.410754D+00  0.409578D+00
      2   0.766191D+00  0.684513D+00  0.410754D+00  0.117048D+01  0.804076D+00
      3   0.684513D+00  0.124850D+01  0.409578D+00  0.804076D+00  0.793382D+00
               106           107           108           109           110 
      1   0.168838D+01  0.546942D+00  0.156751D+01  0.276035D+01  0.243511D+01
      2   0.546942D+00  0.241145D+01  0.196356D+01  0.243511D+01  0.306818D+01
      3   0.156751D+01  0.196356D+01  0.564077D+01 -0.115261D+01 -0.955801D+00
               111           112           113           114           115 
      1  -0.115261D+01  0.253618D+01  0.209992D+01 -0.802639D+00 -0.212660D+01
      2  -0.955801D+00  0.209992D+01  0.335831D+01 -0.101819D+01 -0.131689D+01
      3   0.134155D+01 -0.802639D+00 -0.101819D+01  0.112910D+01  0.137326D+01
               116           117           118           119           120 
      1  -0.131689D+01  0.137326D+01  0.241601D+01 -0.486590D+00 -0.135204D+01
      2  -0.213988D+01  0.148685D+01 -0.486590D+00  0.746545D+00  0.347243D+00
      3   0.148685D+01 -0.164703D+01 -0.135204D+01  0.347243D+00  0.169120D+01
               121           122           123           124           125 
      1  -0.134001D+01  0.977006D+00  0.928455D+00 -0.332991D+01  0.754100D+00
      2   0.977006D+00 -0.858228D+00 -0.920564D+00  0.754100D+00 -0.132439D+01
      3   0.928455D+00 -0.920564D+00 -0.180822D+01  0.268124D+01 -0.122020D+01
               126 
      1   0.268124D+01
      2  -0.122020D+01
      3  -0.475198D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.175757D+01  0.242117D+00  0.977336D+00 -0.142625D+01  0.667622D+01
      2   0.164589D+01 -0.136229D+00  0.629945D+00 -0.106337D+01  0.454923D+00
      3   0.207307D+01  0.148637D+01 -0.619466D+00  0.640573D+01 -0.735334D+01
                 6             7             8             9            10 
      1  -0.174227D+01  0.325957D+00  0.210171D+01 -0.552964D+01 -0.132999D+01
      2  -0.450388D+00 -0.328140D+01  0.582851D+00 -0.615597D+01  0.264802D+01
      3  -0.790355D+00 -0.203628D+01 -0.150438D+01 -0.514477D+00  0.126936D+01
                11            12            13            14            15 
      1   0.655106D+00 -0.767325D+00  0.709365D+00  0.154090D+00 -0.499209D+00
      2  -0.838810D+00  0.336945D+01  0.180414D+01 -0.177451D+01  0.104061D+01
      3  -0.587813D+01  0.558095D+00 -0.635159D+00  0.983464D+00  0.750374D+00
                16            17            18            19            20 
      1  -0.128336D+01  0.447673D+01  0.194963D+00  0.762905D+00  0.883497D+00
      2  -0.300128D+01  0.163702D+00  0.794494D+00 -0.504062D+01  0.102849D+00
      3  -0.971030D-01  0.732231D+00  0.683897D+00 -0.584882D+01  0.173903D+00
                21            22            23            24            25 
      1   0.459452D+00  0.170888D+01 -0.345852D+00  0.938872D+01 -0.160753D+00
      2  -0.570796D+01 -0.511018D+00  0.124785D+01 -0.197212D+01 -0.173187D+02
      3  -0.186288D+00 -0.262863D+00  0.974322D+01 -0.151107D+01  0.209155D+01
                26            27            28            29            30 
      1   0.955725D+01  0.553007D+00 -0.962799D+00 -0.982343D+00  0.279868D+01
      2  -0.157526D+01  0.369831D+01  0.505264D+00  0.255782D+00  0.769853D+01
      3  -0.208211D+01  0.107375D+01 -0.578501D+01 -0.150795D+02  0.162555D+00
                31            32            33            34            35 
      1  -0.518322D+00 -0.829884D+00 -0.397586D+01  0.797889D+00  0.208199D+01
      2   0.819075D+00 -0.218011D+00 -0.926007D+00  0.496281D+01 -0.988539D+00
      3  -0.107833D+02 -0.847730D+01  0.526406D+00  0.347968D+00  0.209085D+01
                36            37            38            39            40 
      1  -0.660327D+00 -0.205538D+00 -0.218626D+00  0.292947D+00  0.139866D+01
      2  -0.252088D+01  0.152826D+01 -0.173617D+01  0.276321D+01 -0.190968D+01
      3   0.164654D+01 -0.681996D+01 -0.782559D+01  0.181317D+01  0.458105D+00
                41            42            43            44            45 
      1  -0.963684D+00 -0.249556D+01  0.170435D+01  0.150216D+01  0.953633D+00
      2   0.126919D+01  0.554770D+01 -0.703978D+01  0.379976D+01  0.119149D+02
      3  -0.521533D+01 -0.197000D+01  0.167697D+01 -0.242740D+01 -0.460473D+01
                46            47            48            49            50 
      1  -0.211917D+01 -0.122209D+01  0.528935D+01 -0.224886D+01 -0.359220D+01
      2  -0.427030D-01  0.140326D+01  0.359580D+01  0.419021D+00  0.752762D+00
      3  -0.535661D+01 -0.102501D+02  0.121290D+01  0.213113D+01 -0.219133D+01
                51            52            53            54            55 
      1  -0.266541D+01  0.568860D+01  0.715775D+01  0.696837D+01  0.242299D+00
      2  -0.754971D+00 -0.335219D+01 -0.770013D+00  0.263691D+00  0.290163D+00
      3   0.741906D+00  0.273263D+01  0.121716D+01 -0.488892D+01  0.560657D+00
                56            57            58            59            60 
      1   0.176435D+00 -0.311315D+01 -0.285961D-01  0.105099D+01 -0.112883D+02
      2   0.178273D+00  0.508501D+01 -0.142473D+01 -0.563864D+00  0.467711D+01
      3  -0.519680D+01 -0.252867D+00  0.998320D+01 -0.182941D+02  0.269977D+00
                61            62            63            64            65 
      1  -0.425641D+00  0.983867D+00  0.172018D+00  0.252618D+00 -0.786176D+00
      2   0.222619D+01  0.443028D+01 -0.969397D+00  0.398436D+00 -0.116672D-01
      3  -0.122924D+01  0.330005D+00 -0.437186D+01  0.212164D+00 -0.703319D+00
                66            67            68            69            70 
      1   0.233676D+00 -0.509701D+00 -0.406235D+00 -0.303179D+00  0.158471D+00
      2   0.767343D+00 -0.279877D+00  0.391600D+00 -0.550641D+00 -0.252157D+01
      3  -0.185794D+00  0.127355D+01 -0.210500D+00  0.218745D+00 -0.760666D-01
                71            72            73            74            75 
      1   0.300591D+01  0.906480D+00  0.975873D+00 -0.485224D+00 -0.189693D+00
      2  -0.134906D+00 -0.130416D+01  0.138372D+01  0.647011D-01 -0.962907D-01
      3   0.359976D+00  0.259225D+00 -0.897029D-01 -0.649929D+00 -0.867036D+00
                76            77            78            79            80 
      1  -0.212347D+00  0.491104D+00  0.195975D-01 -0.394569D-02  0.309609D+01
      2  -0.363999D+00  0.141278D+01  0.653124D+00 -0.367274D+01 -0.482444D+00
      3   0.198219D+00  0.479694D+00 -0.110002D+01 -0.113309D+01 -0.137840D+01
                81            82            83            84            85 
      1   0.648467D+01 -0.112831D+01 -0.178669D-01 -0.318160D+00 -0.675475D-01
      2   0.935240D+01 -0.120736D+00  0.348363D+00  0.471701D+00  0.314880D+00
      3   0.613006D+00  0.300207D+01  0.140981D+01  0.547726D+00  0.511682D+01
                86            87            88            89            90 
      1  -0.402931D+01 -0.381105D+01 -0.970920D-02 -0.100065D+01 -0.612107D+00
      2   0.208397D+00 -0.100869D+01 -0.826835D+00 -0.961595D+00  0.397193D-01
      3   0.969448D+01  0.547222D+00  0.168440D+01  0.130938D+01  0.116809D+01
                91            92            93            94            95 
      1   0.976966D+00  0.814720D+00  0.800802D+00  0.743834D+00  0.116148D+01
      2  -0.581773D+00 -0.455100D+00 -0.145202D+01 -0.292672D+00 -0.619385D+00
      3   0.868911D+01  0.945937D+01 -0.420835D+00  0.122425D+02  0.155646D+02
                96            97            98            99           100 
      1  -0.112874D+01  0.811996D+00  0.987058D+00  0.154270D+00 -0.156522D+01
      2  -0.219304D+01 -0.202110D+01 -0.165494D+01  0.142650D+00 -0.538636D+00
      3   0.737998D-01 -0.880675D+00 -0.107193D+01 -0.664187D-01  0.843100D+00
               101           102           103           104           105 
      1  -0.676650D+00 -0.309399D+01 -0.521339D+00 -0.184878D+01 -0.218569D+01
      2   0.159606D+00  0.460649D+00  0.598495D-01 -0.682166D-01  0.444909D+00
      3   0.833506D+00  0.119455D+01  0.173677D+01  0.603618D+00  0.584648D+00
               106           107           108           109           110 
      1  -0.388125D+01 -0.208794D+01 -0.116911D+02  0.241808D+01  0.188897D+01
      2  -0.184247D+01  0.574535D+00  0.825855D+00  0.756673D+00 -0.252705D+00
      3   0.347088D+01  0.118898D+00  0.314926D+01  0.620413D+01  0.278472D+01
               111           112           113           114           115 
      1  -0.356318D+01  0.183451D+01  0.195823D+01 -0.263648D+01 -0.302878D+01
      2   0.976291D+00  0.241374D-01  0.807429D-01  0.689847D+00 -0.832748D+00
      3  -0.222294D+01  0.573880D+01  0.283856D+01 -0.160479D+01 -0.506866D+01
               116           117           118           119           120 
      1  -0.183284D+01  0.306633D+01 -0.752718D-01 -0.271868D+00  0.193255D+00
      2   0.356931D+00 -0.766620D+00 -0.366141D+01  0.112235D+01  0.549317D+01
      3  -0.184407D+01  0.253379D+01  0.927085D+00 -0.227937D+01 -0.938538D+00
               121           122           123           124           125 
      1  -0.328333D-01  0.319343D+00 -0.731383D+00 -0.574479D+00  0.168600D+01
      2   0.240425D+01 -0.257427D+01 -0.519745D+01  0.620886D+01 -0.345968D+01
      3  -0.129054D+01  0.195360D+01  0.243341D+01 -0.148327D+01  0.414979D+01
               126 
      1  -0.755767D+00
      2  -0.144852D+02
      3   0.331884D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.193443D+02 -0.510927D+00 -0.984087D+00 -0.846865D+01  0.130157D+02
      2   0.910170D+01 -0.229268D+01 -0.214352D+01  0.387298D+01 -0.176466D+02
      3   0.102426D+02  0.280361D+01  0.312761D+01  0.459567D+01  0.463092D+01
      4  -0.255221D+01 -0.105945D+01 -0.354520D+00  0.743190D+01  0.667857D+01
      5   0.197783D+01 -0.316186D+00 -0.272144D+01 -0.876430D+00  0.213491D+01
      6  -0.383527D+01  0.332028D+01 -0.197599D+01  0.109715D+01 -0.362453D+01
                 6             7             8             9            10 
      1   0.103299D+01  0.630513D+01  0.105902D+01  0.134097D+02 -0.343629D+01
      2  -0.203917D+01 -0.341002D+01 -0.217446D+01  0.322854D+01  0.563337D+01
      3   0.100617D+01 -0.289511D+01  0.111544D+01 -0.166382D+02 -0.219708D+01
      4   0.226154D+01 -0.251545D+01  0.409280D+01 -0.150569D+01  0.117357D+01
      5  -0.121839D+01  0.344281D+01 -0.170166D+00 -0.138699D+02 -0.173507D+00
      6   0.169672D+01 -0.116168D+01  0.267432D+00  0.480025D+01  0.159866D+01
                11            12            13            14            15 
      1   0.145774D+01 -0.137197D+01  0.607421D+00  0.284305D+01  0.117895D+01
      2  -0.762711D+00 -0.156119D+00  0.118115D+00 -0.688193D+01 -0.239202D+00
      3  -0.695028D+00  0.152809D+01 -0.725536D+00  0.403888D+01 -0.939749D+00
      4   0.320336D+01  0.677578D+00 -0.683196D+01  0.468505D+00 -0.693872D+00
      5   0.644462D+00  0.137853D+01 -0.597125D+00 -0.122657D+00  0.111949D+01
      6  -0.195568D+01 -0.899209D-01 -0.226951D+01  0.105585D+00 -0.297912D+01
                16            17            18            19            20 
      1  -0.557181D+01  0.926885D+00  0.564767D+01 -0.531994D+01  0.997212D+01
      2   0.202254D+00 -0.257948D+01  0.106043D+02  0.228449D+00 -0.101014D+02
      3   0.536956D+01  0.165260D+01 -0.162520D+02  0.509150D+01  0.129252D+00
      4  -0.146719D+01 -0.905016D+00  0.158321D+01  0.370365D+01 -0.127426D+02
      5  -0.188715D+01  0.801642D-02  0.799573D+01  0.158873D+00 -0.193993D+01
      6   0.890785D+00  0.852072D+00  0.738189D+00 -0.622810D+00  0.316531D+00
                21            22            23            24            25 
      1  -0.915847D+00  0.183958D+01  0.734034D+01  0.154058D+00  0.617679D+00
      2  -0.218864D+01 -0.528478D+01 -0.194211D+02  0.943229D+00 -0.141482D+01
      3   0.310449D+01  0.344520D+01  0.120807D+02 -0.109729D+01  0.797137D+00
      4  -0.114901D+01 -0.234368D+02 -0.229754D+02 -0.615397D-01 -0.379646D+00
      5  -0.728151D+01 -0.220401D+01 -0.134752D+01 -0.190393D+01  0.208250D+01
      6   0.121645D+01 -0.813914D+00 -0.173450D+01 -0.142937D+02 -0.328874D+00
                26            27            28            29            30 
      1  -0.235196D+01 -0.480856D+01  0.417174D+02 -0.711664D+01 -0.104592D+01
      2   0.105372D+01 -0.646549D+01 -0.254232D+02  0.101935D+01  0.184808D+01
      3   0.129825D+01  0.112741D+02 -0.162941D+02  0.609729D+01 -0.802165D+00
      4   0.247942D+01 -0.252702D+01 -0.197432D+02  0.180859D+02  0.134200D+01
      5  -0.180473D+01  0.334751D+01 -0.246740D+01  0.638138D+00  0.143828D+02
      6   0.358239D+01 -0.555882D+00  0.904120D+00 -0.510889D+00 -0.487761D+01
                31            32            33            34            35 
      1   0.454316D+01  0.936421D+01 -0.113301D+01 -0.106625D+01  0.365087D+00
      2  -0.651762D+01 -0.262479D+01  0.429558D+00  0.176084D+01  0.307656D+00
      3   0.197447D+01 -0.673942D+01  0.703450D+00 -0.694592D+00 -0.672743D+00
      4   0.159787D+02 -0.508973D+01 -0.136592D+01  0.146955D+01 -0.184314D+01
      5  -0.607043D+00 -0.149594D+01 -0.353320D+01  0.134161D+02 -0.568353D+01
      6  -0.736054D+00  0.119240D+01  0.825044D+01 -0.204986D+01  0.556962D+01
                36            37            38            39            40 
      1   0.474611D+01  0.477255D+02  0.391197D+01  0.566954D+01  0.151084D+02
      2  -0.756889D+01 -0.245576D+02 -0.222568D+01 -0.256083D+01 -0.933959D+01
      3   0.282277D+01 -0.231679D+02 -0.168629D+01 -0.310872D+01 -0.576885D+01
      4  -0.531004D+01  0.528785D+00  0.118362D+02 -0.374278D+01  0.717991D+01
      5  -0.482269D+01  0.623320D+01 -0.293075D+01  0.448136D+01 -0.426462D+01
      6   0.139199D+01 -0.118065D+01 -0.230968D+00  0.111193D+01  0.186566D+01
                41            42            43            44            45 
      1   0.229765D+01 -0.269169D+01  0.859532D+01 -0.181388D+01 -0.460706D+01
      2   0.340145D+01  0.219271D+01 -0.681084D+01  0.126218D+01  0.793979D+00
      3  -0.569910D+01  0.498983D+00 -0.178448D+01  0.551694D+00  0.381308D+01
      4   0.620997D+01  0.333206D+01 -0.518353D+01  0.401608D+01  0.797217D+01
      5   0.332922D+01  0.976360D+01 -0.783398D+00  0.758897D+01  0.210751D+02
      6  -0.154386D+01  0.137529D+01  0.189224D+01  0.205892D+01 -0.514102D+01
                46            47            48            49            50 
      1   0.123811D+02  0.291205D+01  0.769962D+00  0.224327D+01 -0.161189D+02
      2  -0.113517D+02 -0.715094D+01  0.205352D+01 -0.564222D+01  0.255521D+02
      3  -0.102940D+01  0.423890D+01 -0.282348D+01  0.339896D+01 -0.943324D+01
      4  -0.803182D+01 -0.564950D+01  0.285547D+01  0.718364D+00 -0.525413D+01
      5   0.158080D+01  0.148059D+01  0.617410D+00  0.108061D+01  0.840912D+00
      6   0.443908D+01  0.314193D+01 -0.931528D+01  0.341635D+01  0.430332D+01
                51            52            53            54            55 
      1  -0.666753D+00 -0.814414D+00  0.767588D+00  0.862749D+00  0.112474D+02
      2   0.335000D+01  0.345401D+01  0.336343D+01 -0.157904D+01 -0.191881D+01
      3  -0.268324D+01 -0.263960D+01 -0.413102D+01  0.716286D+00 -0.932860D+01
      4   0.172203D+01  0.391002D+01  0.224257D+01 -0.925781D+01  0.172043D+02
      5  -0.224339D+01  0.936276D+00 -0.360116D+01 -0.339605D+01  0.133991D+01
      6   0.201830D+01 -0.102206D+02 -0.265884D+01 -0.108870D+02  0.704870D+00
                56            57            58            59            60 
      1   0.464838D+01 -0.179035D+00  0.832003D+01 -0.220156D+02 -0.723684D+00
      2   0.335302D+01  0.458090D+00  0.281096D+01  0.426868D+02 -0.497538D-01
      3  -0.800140D+01 -0.279055D+00 -0.111310D+02 -0.206712D+02  0.773438D+00
      4   0.220597D+02  0.825717D+00  0.255164D+02  0.460524D+02  0.124418D+01
      5   0.134054D+01  0.796820D+01  0.144326D+01  0.256049D+01  0.938696D+01
      6   0.726843D+00  0.429129D+01  0.136395D+01  0.170085D+01  0.177728D+02
                61            62            63            64            65 
      1   0.473635D+00 -0.496434D-01 -0.408294D+01  0.742895D+00  0.118588D-01
      2   0.414626D+00 -0.467497D+00  0.252927D+01 -0.389149D+01  0.404939D-01
      3  -0.888261D+00  0.517141D+00  0.155367D+01  0.314860D+01 -0.523527D-01
      4   0.105413D+00 -0.344610D+00  0.107523D+02 -0.388105D+00  0.122781D+01
      5   0.882525D+01  0.108367D+02  0.276359D+00 -0.229578D+01 -0.110787D+00
      6   0.378773D+01  0.138723D+02  0.481041D+00 -0.301436D+00  0.298238D+00
                66            67            68            69            70 
      1  -0.289901D+00 -0.267969D+00 -0.352144D+01 -0.507041D+00  0.116271D+01
      2   0.182592D+01  0.106070D+01  0.368312D+00 -0.118874D+01  0.261861D+01
      3  -0.153602D+01 -0.792732D+00  0.315313D+01  0.169578D+01 -0.378132D+01
      4  -0.323482D+00  0.282337D+01 -0.433536D+00 -0.632669D+00  0.760843D+00
      5   0.651709D+01  0.595385D+00 -0.885770D+00 -0.972928D+00  0.574570D+01
      6   0.227410D+00 -0.236097D+00  0.632076D+00  0.607955D+01 -0.108523D+00
                71            72            73            74            75 
      1   0.796984D+00 -0.162000D+02  0.633136D+00  0.533434D+00  0.404127D+01
      2  -0.834554D+00 -0.156055D+02 -0.328540D+01 -0.190134D+00 -0.797709D+00
      3   0.375700D-01  0.318056D+02  0.265227D+01 -0.343300D+00 -0.324356D+01
      4  -0.499288D+00 -0.760801D+00  0.634798D+00  0.495066D+00 -0.111604D+01
      5   0.143608D-01 -0.712413D+01  0.155739D+01 -0.152344D+00  0.460889D+01
      6   0.448714D+01 -0.180551D+01 -0.800593D+00 -0.819563D+00  0.537610D+00
                76            77            78            79            80 
      1   0.194588D+01 -0.415846D+01  0.982611D-01  0.536643D+01  0.161725D+01
      2  -0.136810D+01  0.182560D+01 -0.136106D+01 -0.269625D+01 -0.862862D+00
      3  -0.577779D+00  0.233286D+01  0.126280D+01 -0.267019D+01 -0.754387D+00
      4   0.195901D+00 -0.555192D+00  0.241291D+01 -0.203270D+01  0.272174D+01
      5  -0.637736D-01  0.221817D+01  0.154668D+01  0.495387D+01 -0.142486D+01
      6   0.186671D+00 -0.477648D+00  0.472207D+01 -0.195682D+00  0.569944D+01
                81            82            83            84            85 
      1  -0.182210D+02 -0.120298D+01 -0.416322D+01 -0.791615D+00 -0.516650D+01
      2  -0.117766D+02  0.360630D+01  0.331703D+01  0.709797D+00  0.319205D+01
      3   0.299976D+02 -0.240332D+01  0.846187D+00  0.818184D-01  0.197445D+01
      4  -0.944188D-01 -0.164774D+01  0.371591D+01  0.568212D+00  0.527169D+01
      5   0.179775D+02 -0.676176D+00 -0.279481D-01  0.637961D+00 -0.988492D-01
      6  -0.942070D+01  0.686961D+00 -0.317663D+00  0.463388D+00  0.634593D-01
                86            87            88            89            90 
      1  -0.178402D+02 -0.411408D+00 -0.242761D+01 -0.227121D+01 -0.446342D+01
      2   0.302870D+02  0.207623D+01  0.153809D+01  0.387183D+01  0.258669D+01
      3  -0.124468D+02 -0.166482D+01  0.889525D+00 -0.160062D+01  0.187673D+01
      4  -0.168676D+02 -0.960503D+00  0.106869D+01 -0.296179D+01 -0.184580D+01
      5  -0.828351D+00 -0.233267D+01  0.646360D+00 -0.239543D+01  0.519685D-01
      6   0.247157D+00  0.523153D+01  0.290983D+00  0.557790D+01  0.149435D+01
                91            92            93            94            95 
      1  -0.122270D+02 -0.358529D+01  0.448861D+00 -0.132289D+02 -0.682319D+01
      2   0.104601D+02  0.121441D+01 -0.378903D+00  0.729628D+01  0.107764D+02
      3   0.176694D+01  0.237088D+01 -0.699589D-01  0.593266D+01 -0.395324D+01
      4  -0.287202D+00 -0.364713D+00 -0.439113D+00  0.767473D+01 -0.159852D+02
      5   0.117765D+01  0.456732D+00 -0.176058D+01  0.120411D+01  0.256443D+00
      6  -0.579943D+00 -0.185853D+00 -0.167551D+01 -0.347909D+00  0.382899D+00
                96            97            98            99           100 
      1   0.465997D+00  0.123881D+01  0.228708D+00 -0.112851D+01 -0.556813D+00
      2  -0.401139D+00 -0.902050D+00 -0.316179D+00  0.352469D+00  0.855500D+00
      3  -0.648578D-01 -0.336757D+00  0.874710D-01  0.776040D+00 -0.298686D+00
      4  -0.684863D+00 -0.398844D+00  0.152187D+00 -0.234025D+01  0.254101D+01
      5  -0.389829D+01  0.212839D+01 -0.211822D+01  0.115462D+00  0.244670D+01
      6   0.178360D+01 -0.150482D+01  0.264980D+01  0.697548D-01  0.300211D+01
               101           102           103           104           105 
      1  -0.117421D+01 -0.557502D+00 -0.787581D-01 -0.315781D+01 -0.194025D+01
      2   0.225294D+01  0.229330D+00  0.835955D+00  0.389763D+01  0.268685D+01
      3  -0.107873D+01  0.328172D+00 -0.757197D+00 -0.739822D+00 -0.746601D+00
      4   0.448929D+01  0.317358D+01  0.375809D+01  0.269982D+01  0.227618D+01
      5   0.175947D+01  0.402194D+01  0.633254D+00  0.154650D+01  0.147896D+01
      6   0.284522D+01  0.538699D+01  0.218911D+01  0.368799D+01  0.603699D+01
               106           107           108           109           110 
      1  -0.113954D+00 -0.559416D+01 -0.800418D+01  0.539204D+00 -0.353139D+01
      2  -0.925707D+00  0.495593D+01 -0.170558D+01  0.523747D+01  0.982001D+01
      3   0.103966D+01  0.638231D+00  0.970976D+01 -0.577668D+01 -0.628862D+01
      4   0.497933D+01  0.454137D+01  0.583210D+01  0.119817D+02  0.134689D+02
      5   0.397188D+01  0.291385D+01  0.726909D+01 -0.390964D+01 -0.321373D+01
      6   0.614384D+01  0.939546D+01  0.205143D+02 -0.638981D+01 -0.595962D+01
               111           112           113           114           115 
      1   0.270596D+00 -0.211986D+01 -0.587219D+01  0.181716D+01  0.143050D+01
      2  -0.247407D+01  0.683016D+01  0.130510D+02 -0.429786D+01 -0.292489D+01
      3   0.220347D+01 -0.471029D+01 -0.717878D+01  0.248071D+01  0.149439D+01
      4  -0.546004D+01  0.112383D+02  0.104214D+02 -0.419521D+01 -0.734841D+01
      5   0.415618D+01 -0.156207D+01 -0.271165D+01  0.174286D+01  0.406260D+01
      6   0.634703D+01 -0.485249D+01 -0.695579D+01  0.592995D+01  0.686099D+01
               116           117           118           119           120 
      1   0.380787D+01 -0.316479D+01  0.132620D+02 -0.304518D+01 -0.727889D+01
      2  -0.605367D+01  0.254997D+01 -0.777519D+01  0.154593D+01  0.468231D+01
      3   0.224579D+01  0.614812D+00 -0.548679D+01  0.149926D+01  0.259658D+01
      4  -0.644310D+01  0.628776D+01 -0.487698D+01  0.466346D+01  0.355313D+01
      5   0.345061D+01 -0.375284D+01 -0.861076D+01  0.278244D+01  0.111015D+02
      6   0.871193D+01 -0.764503D+01  0.237471D+01 -0.668820D+00 -0.164777D+01
               121           122           123           124           125 
      1  -0.543743D+01  0.236051D+01  0.305262D+01 -0.140889D+02  0.223765D+01
      2   0.245580D+01 -0.699368D+00 -0.155405D+01  0.102034D+02 -0.179985D+01
      3   0.298163D+01 -0.166114D+01 -0.149857D+01  0.388549D+01 -0.437798D+00
      4   0.710228D+01 -0.512933D+01 -0.631522D+01  0.703192D+01 -0.724922D+01
      5   0.531731D+01 -0.549476D+01 -0.893575D+01  0.170797D+02 -0.737394D+01
      6  -0.258729D+01  0.249477D+01  0.448392D+01 -0.405604D+01  0.336381D+01
               126 
      1   0.794206D+01
      2  -0.100163D+02
      3   0.207424D+01
      4  -0.878576D+01
      5  -0.268040D+02
      6   0.637594D+01
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Aug 13 10:56:10 2021, MaxMem=  5368709120 cpu:            3884.5 elap:             486.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.30758 -19.28929 -19.25321 -14.47396 -10.43668
 Alpha  occ. eigenvalues --  -10.36697 -10.36380  -1.20098  -1.13787  -1.11744
 Alpha  occ. eigenvalues --   -1.01804  -0.85469  -0.76054  -0.69774  -0.65215
 Alpha  occ. eigenvalues --   -0.62867  -0.60493  -0.57386  -0.55726  -0.53598
 Alpha  occ. eigenvalues --   -0.52896  -0.49909  -0.47053  -0.44172  -0.41001
 Alpha  occ. eigenvalues --   -0.40410  -0.39167  -0.35253
 Alpha virt. eigenvalues --    0.05687   0.07813   0.08892   0.10571   0.10751
 Alpha virt. eigenvalues --    0.13469   0.15098   0.15395   0.15840   0.16495
 Alpha virt. eigenvalues --    0.18551   0.19631   0.20215   0.21405   0.21779
 Alpha virt. eigenvalues --    0.22534   0.22969   0.23517   0.24548   0.26850
 Alpha virt. eigenvalues --    0.27259   0.28704   0.29097   0.29697   0.30373
 Alpha virt. eigenvalues --    0.31228   0.34063   0.34459   0.34664   0.34887
 Alpha virt. eigenvalues --    0.37249   0.37651   0.38022   0.38615   0.39996
 Alpha virt. eigenvalues --    0.40997   0.42125   0.42897   0.43780   0.44344
 Alpha virt. eigenvalues --    0.45587   0.46219   0.47135   0.47991   0.48331
 Alpha virt. eigenvalues --    0.49861   0.50510   0.51937   0.52887   0.54246
 Alpha virt. eigenvalues --    0.54983   0.55585   0.56131   0.56517   0.57011
 Alpha virt. eigenvalues --    0.57931   0.58641   0.59593   0.61068   0.61211
 Alpha virt. eigenvalues --    0.62715   0.63305   0.64334   0.66300   0.67353
 Alpha virt. eigenvalues --    0.68743   0.69320   0.69995   0.72017   0.72730
 Alpha virt. eigenvalues --    0.73388   0.74069   0.75039   0.76350   0.78031
 Alpha virt. eigenvalues --    0.79049   0.81240   0.82423   0.82750   0.84533
 Alpha virt. eigenvalues --    0.85685   0.86531   0.87930   0.91708   0.94650
 Alpha virt. eigenvalues --    0.96782   0.98635   0.99459   1.03268   1.08341
 Alpha virt. eigenvalues --    1.09496   1.10242   1.11178   1.13277   1.16629
 Alpha virt. eigenvalues --    1.17442   1.20342   1.21479   1.22719   1.26094
 Alpha virt. eigenvalues --    1.29259   1.29521   1.35810   1.38899   1.45918
 Alpha virt. eigenvalues --    1.48678   1.52910   1.54921   1.58752   1.60378
 Alpha virt. eigenvalues --    1.60927   1.62447   1.65473   1.69264   1.73303
 Alpha virt. eigenvalues --    1.75695   1.77675   1.79988   1.83696   1.84425
 Alpha virt. eigenvalues --    1.88480   1.90508   1.92138   1.93451   1.94288
 Alpha virt. eigenvalues --    1.95342   1.99326   2.01681   2.03877   2.04811
 Alpha virt. eigenvalues --    2.06564   2.08703   2.10706   2.15017   2.15748
 Alpha virt. eigenvalues --    2.17204   2.17937   2.20519   2.24248   2.24814
 Alpha virt. eigenvalues --    2.27602   2.31478   2.35232   2.38489   2.41150
 Alpha virt. eigenvalues --    2.44661   2.46568   2.50454   2.53613   2.55318
 Alpha virt. eigenvalues --    2.61271   2.64766   2.67994   2.79886   2.91742
 Alpha virt. eigenvalues --    2.94616   2.95682   2.97139   3.02847   3.04496
 Alpha virt. eigenvalues --    3.08439   3.10740   3.14692   3.15125   3.18406
 Alpha virt. eigenvalues --    3.22935   3.25888   3.28843   3.34727   3.46524
 Alpha virt. eigenvalues --    3.53571   3.57577   3.63904   3.70533   3.91199
 Alpha virt. eigenvalues --    3.99973   4.03908
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.235004   0.229852  -0.057969   0.003428   0.156601  -0.029839
     2  C    0.229852   5.677446  -0.146998  -0.024209  -0.070549  -0.014122
     3  C   -0.057969  -0.146998   5.135293   0.066209  -0.007138  -0.126523
     4  O    0.003428  -0.024209   0.066209   8.161908   0.003217   0.026016
     5  O    0.156601  -0.070549  -0.007138   0.003217   8.146116   0.001135
     6  N   -0.029839  -0.014122  -0.126523   0.026016   0.001135   7.351616
     7  O   -0.017851   0.001422   0.268529   0.005967   0.004290   0.007207
     8  H    0.039748   0.348034  -0.005603   0.001356  -0.013451   0.001871
     9  H    0.351210   0.016816   0.049731  -0.010710  -0.065596  -0.022325
    10  H    0.352360   0.057075  -0.074243   0.009291   0.024223   0.009328
    11  H    0.001750  -0.007917   0.107272   0.207040  -0.002349  -0.065986
    12  H   -0.023051   0.030686   0.032929  -0.012783   0.004413   0.186656
    13  H   -0.001481   0.133542   0.015171  -0.003101   0.005958   0.024181
    14  H    0.002434   0.015626   0.006129  -0.000585   0.266336  -0.001599
               7          8          9         10         11         12
     1  C   -0.017851   0.039748   0.351210   0.352360   0.001750  -0.023051
     2  C    0.001422   0.348034   0.016816   0.057075  -0.007917   0.030686
     3  C    0.268529  -0.005603   0.049731  -0.074243   0.107272   0.032929
     4  O    0.005967   0.001356  -0.010710   0.009291   0.207040  -0.012783
     5  O    0.004290  -0.013451  -0.065596   0.024223  -0.002349   0.004413
     6  N    0.007207   0.001871  -0.022325   0.009328  -0.065986   0.186656
     7  O    8.280874  -0.005618   0.000666  -0.000488  -0.015897  -0.005541
     8  H   -0.005618   0.656800   0.015819   0.000906  -0.001523   0.008088
     9  H    0.000666   0.015819   0.868326  -0.101518   0.003197  -0.007159
    10  H   -0.000488   0.000906  -0.101518   0.912005  -0.001804   0.005776
    11  H   -0.015897  -0.001523   0.003197  -0.001804   0.501057  -0.018868
    12  H   -0.005541   0.008088  -0.007159   0.005776  -0.018868   0.721934
    13  H    0.000480  -0.020087   0.004521  -0.004559   0.012035  -0.080620
    14  H    0.000750  -0.003877   0.021541  -0.053280   0.000112  -0.002031
              13         14
     1  C   -0.001481   0.002434
     2  C    0.133542   0.015626
     3  C    0.015171   0.006129
     4  O   -0.003101  -0.000585
     5  O    0.005958   0.266336
     6  N    0.024181  -0.001599
     7  O    0.000480   0.000750
     8  H   -0.020087  -0.003877
     9  H    0.004521   0.021541
    10  H   -0.004559  -0.053280
    11  H    0.012035   0.000112
    12  H   -0.080620  -0.002031
    13  H    0.771772   0.001765
    14  H    0.001765   0.536156
 Mulliken charges:
               1
     1  C    0.757804
     2  C   -0.246702
     3  C    0.737209
     4  O   -0.433044
     5  O   -0.453205
     6  N   -0.347615
     7  O   -0.524790
     8  H   -0.022464
     9  H   -0.124519
    10  H   -0.135072
    11  H    0.281881
    12  H    0.159572
    13  H    0.140423
    14  H    0.210522
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.498212
     2  C   -0.269166
     3  C    0.737209
     4  O   -0.151163
     5  O   -0.242683
     6  N   -0.047620
     7  O   -0.524790
 Electronic spatial extent (au):  <R**2>=            829.3523
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              3.3256    Y=              2.4340    Z=             -1.1144  Tot=              4.2692
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -51.3633   YY=            -42.5023   ZZ=            -37.5337
   XY=             -4.6525   XZ=             -3.3699   YZ=              1.0602
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -7.5636   YY=              1.2975   ZZ=              6.2661
   XY=             -4.6525   XZ=             -3.3699   YZ=              1.0602
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              9.3236  YYY=             13.4684  ZZZ=             -0.7191  XYY=             12.3611
  XXY=              2.1324  XXZ=            -13.7794  XZZ=              5.6508  YZZ=              1.6397
  YYZ=              0.3711  XYZ=              2.5785
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -702.9882 YYYY=           -287.3979 ZZZZ=            -62.9913 XXXY=            -22.7325
 XXXZ=            -38.6756 YYYX=             -8.5917 YYYZ=              1.6748 ZZZX=             -4.1715
 ZZZY=              3.1951 XXYY=           -151.2984 XXZZ=           -106.6748 YYZZ=            -54.7605
 XXYZ=              7.8971 YYXZ=             -5.3441 ZZXY=             -0.1162
 N-N= 3.218481284446D+02 E-N=-1.576784896161D+03  KE= 3.948482630316D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Aug 13 10:56:10 2021, MaxMem=  5368709120 cpu:               2.0 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        = 1.30988813D+00 9.57809582D-01-4.46868773D-01
 Polarizability= 6.00135689D+01 2.98582690D-01 5.90339544D+01
                -1.92291414D+00 6.21864480D-01 4.44474993D+01
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 2     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 3     -0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 4      0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 5     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 6      0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000        0.8295    0.8305        0.1193    0.1203
 2     -0.8295   -0.8305       -0.2045   -0.2054       -0.5979   -0.5958
 3     -0.1193   -0.1203        8.2582    8.2563        0.2048    0.2054
 4      0.2045    0.2054        0.0000    0.0000       -0.1193   -0.1203
 5     -7.6603   -7.6605        0.1193    0.1203        0.8297    0.8305
 6     -0.2048   -0.2054       -0.8297   -0.8305       -0.0000    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000       -2.4914   -2.4914        0.3608    0.3608
 2      0.6161    0.6161       -0.0000    0.0000        0.3608    0.3608
 3      0.6161    0.6161       -2.4914   -2.4914       -0.0000    0.0000
 4     -2.4914   -2.4914       -0.6161   -0.6161       -1.7873   -1.7873
 5     -0.3608   -0.3608       24.7690   24.7690        0.6161    0.6161
 6    -22.9816  -22.9816        0.3608    0.3608        2.4914    2.4914
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.1156    0.0000       -3.4655   -3.3218       -1.1072   -0.4810
 2      3.1983    3.3218        0.7513    0.8214        1.6443    2.3831
 3      0.5344    0.4810      -32.9601  -33.0253       -0.6833   -0.8214
 4     -1.0625   -0.8214        0.0240    0.0000        0.3660    0.4810
 5     30.6826   30.6422       -0.3671   -0.4810       -3.0972   -3.3218
 6      0.7457    0.8214        3.1565    3.3218       -0.0718    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.1167    0.0000        3.4475    3.3918        1.5499    1.7733
 2     -3.4691   -3.3918       18.8317   18.7343        0.7149    0.8344
 3     -1.9864   -1.7733        2.9611    2.9050      -20.0128  -18.7343
 4    -18.8316  -18.7343       -0.0313    0.0000       -1.8646   -1.7733
 5     -3.7005   -3.7394        1.6740    1.7733        2.9421    3.3918
 6     18.7565   18.7343       -3.4464   -3.3918        0.2017    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1    -12.3003  -12.3800        2.2775    2.2600       -2.4908   -2.7742
 2    -38.5673  -38.5914        2.1604    2.0677       -2.8759   -2.7742
 3    -38.4958  -38.5914        2.2898    2.2600       -2.8969   -3.1367
 4      0.2215    0.1924       26.3053   26.2114       -4.3788   -4.4520
 5     -0.6410   -0.3625        9.6076    9.4135      -28.1211  -26.2114
 6     -4.9808   -4.9615        0.3456    0.3625       -0.8790   -0.1924
 Full mass-weighted force constant matrix:
 Low frequencies ---   -3.7858   -0.9958    0.0009    0.0010    0.0013    4.8879
 Low frequencies ---   48.6828  113.1570  198.8616
 Diagonal vibrational polarizability:
       51.1625215      74.6268119      46.7365880
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   19436.35
                      1                      2                      3
                      A                      A                      A
 Frequencies --     48.6825               113.1569               198.8616
 Red. masses --      3.7194                 2.8194                 5.4418
 Frc consts  --      0.0052                 0.0213                 0.1268
 IR Inten    --      2.8391                10.3696                31.8820
 RamAct Fr= 1--      0.3667                 0.2422                 0.3402
  Dep-P Fr= 1--      0.7451                 0.7485                 0.6687
  Dep-U Fr= 1--      0.8539                 0.8562                 0.8015
 Alpha2 Fr= 1--      0.0000                 0.0000                 0.0005
 Beta2  Fr= 1--      0.0522                 0.0346                 0.0454
 AlphaG Fr= 1--     -0.0004                -0.0001                 0.0006
 Gamma2 Fr= 1--      0.1726                 0.2696                 0.0035
 Delta2 Fr= 1--      0.1160                 0.0861                -0.0826
 Raman1 Fr= 1--       1.467                  0.969                  1.361
 ROA1   Fr= 1--      20.280                 28.632                 -2.305
 CID1   Fr= 1--      13.825                 29.554                 -1.694
 Raman2 Fr= 1--       0.626                  0.415                  0.545
 ROA2   Fr= 1--       3.214                  5.781                  0.746
 CID2   Fr= 1--       5.132                 13.939                  1.367
 Raman3 Fr= 1--       1.253                  0.829                  1.091
 ROA3   Fr= 1--      20.280                 28.632                 -2.305
 CID3   Fr= 1--      16.190                 34.519                 -2.114
 RC180  Fr= 1--       0.708                  0.712                  0.603
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.05   0.08    -0.01  -0.11  -0.18    -0.15  -0.02  -0.16
     2   6    -0.00  -0.02  -0.07    -0.02  -0.06  -0.10    -0.01   0.18  -0.13
     3   6    -0.00  -0.01  -0.02    -0.02  -0.00   0.00     0.07   0.05  -0.02
     4   8     0.06  -0.02   0.28     0.03   0.04   0.04    -0.06  -0.09   0.03
     5   8    -0.01  -0.01   0.12    -0.02   0.16   0.17    -0.01  -0.26   0.15
     6   7     0.00   0.01  -0.19     0.06  -0.08  -0.04    -0.07   0.16  -0.02
     7   8    -0.03  -0.01  -0.21    -0.06   0.01   0.08     0.27   0.01   0.12
     8   1     0.03  -0.15  -0.05    -0.09  -0.01  -0.11    -0.05   0.27  -0.14
     9   1    -0.09   0.17   0.06    -0.19  -0.43  -0.17    -0.29  -0.19  -0.16
    10   1    -0.04   0.02   0.18     0.18  -0.06  -0.49    -0.31   0.05  -0.34
    11   1     0.09  -0.03   0.30     0.06   0.02  -0.01    -0.20  -0.01   0.03
    12   1     0.37   0.12  -0.32     0.06  -0.14  -0.03     0.05   0.11  -0.05
    13   1    -0.31   0.07  -0.49     0.12  -0.11   0.00    -0.21   0.28  -0.07
    14   1    -0.01  -0.00   0.11     0.16   0.48   0.07    -0.10   0.13  -0.06
                      4                      5                      6
                      A                      A                      A
 Frequencies --    217.1242               258.9252               320.1362
 Red. masses --      1.1289                 1.1841                 4.5336
 Frc consts  --      0.0314                 0.0468                 0.2738
 IR Inten    --     99.8694                28.8532                 9.6779
 RamAct Fr= 1--      0.8648                 0.1351                 0.5329
  Dep-P Fr= 1--      0.7262                 0.6522                 0.2784
  Dep-U Fr= 1--      0.8414                 0.7895                 0.4356
 Alpha2 Fr= 1--      0.0004                 0.0002                 0.0058
 Beta2  Fr= 1--      0.1213                 0.0178                 0.0387
 AlphaG Fr= 1--     -0.0008                 0.0026                -0.0024
 Gamma2 Fr= 1--     -0.5198                 0.1899                 0.0483
 Delta2 Fr= 1--     -0.0355                 0.1341                 0.0347
 Raman1 Fr= 1--       3.459                  0.540                  2.132
 ROA1   Fr= 1--     -51.038                 22.518                  5.742
 CID1   Fr= 1--     -14.754                 41.678                  2.694
 Raman2 Fr= 1--       1.455                  0.213                  0.464
 ROA2   Fr= 1--     -12.192                  3.484                  0.881
 CID2   Fr= 1--      -8.378                 16.336                  1.897
 Raman3 Fr= 1--       2.911                  0.427                  0.929
 ROA3   Fr= 1--     -51.038                 22.518                  5.742
 CID3   Fr= 1--     -17.535                 52.793                  6.184
 RC180  Fr= 1--       0.683                  0.579                 -0.129
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.00   0.02     0.00  -0.00  -0.03    -0.12  -0.04   0.08
     2   6     0.01  -0.01   0.04    -0.01   0.00   0.01    -0.03   0.01   0.08
     3   6    -0.01  -0.01   0.01    -0.01  -0.01   0.01     0.01   0.04   0.02
     4   8    -0.00   0.01  -0.05    -0.00   0.01  -0.06    -0.14  -0.08  -0.02
     5   8     0.03  -0.03   0.01    -0.00   0.03  -0.01    -0.22   0.10  -0.06
     6   7    -0.00  -0.00   0.02     0.00  -0.01   0.08     0.33  -0.01  -0.02
     7   8    -0.03  -0.01   0.00    -0.01  -0.01   0.03     0.17   0.01  -0.04
     8   1    -0.01  -0.03   0.04    -0.02   0.03   0.00    -0.03  -0.09   0.08
     9   1     0.09   0.02   0.02    -0.02  -0.06  -0.03    -0.07  -0.03   0.08
    10   1     0.01  -0.01   0.04     0.01   0.01  -0.07    -0.08  -0.05   0.09
    11   1     0.05  -0.01   0.04     0.08  -0.02   0.14    -0.31  -0.01   0.07
    12   1     0.27   0.03  -0.07     0.58  -0.00  -0.12     0.53  -0.03  -0.08
    13   1    -0.24   0.08  -0.18    -0.49   0.17  -0.33     0.40  -0.24  -0.14
    14   1    -0.35   0.68  -0.45     0.21  -0.34   0.24    -0.26   0.09  -0.07
                      7                      8                      9
                      A                      A                      A
 Frequencies --    366.3795               433.7003               528.3462
 Red. masses --      4.2161                 2.9260                 5.9745
 Frc consts  --      0.3334                 0.3243                 0.9826
 IR Inten    --      3.0786                 5.9329                 0.9175
 RamAct Fr= 1--      3.1058                 0.7007                 3.1914
  Dep-P Fr= 1--      0.1760                 0.3720                 0.7178
  Dep-U Fr= 1--      0.2994                 0.5423                 0.8357
 Alpha2 Fr= 1--      0.0449                 0.0057                 0.0018
 Beta2  Fr= 1--      0.1550                 0.0633                 0.4445
 AlphaG Fr= 1--      0.0015                -0.0039                -0.0085
 Gamma2 Fr= 1--     -0.1192                -0.2342                 0.0268
 Delta2 Fr= 1--     -0.0837                -0.0925                -0.0178
 Raman1 Fr= 1--      12.423                  2.803                 12.766
 ROA1   Fr= 1--     -14.118                -25.442                  2.001
 CID1   Fr= 1--      -1.136                 -9.077                  0.157
 Raman2 Fr= 1--       1.860                  0.760                  5.334
 ROA2   Fr= 1--      -2.191                 -4.880                  0.785
 CID2   Fr= 1--      -1.178                 -6.421                  0.147
 Raman3 Fr= 1--       3.719                  1.520                 10.669
 ROA3   Fr= 1--     -14.118                -25.442                  2.001
 CID3   Fr= 1--      -3.796                -16.738                  0.188
 RC180  Fr= 1--      -0.401                  0.085                  0.671
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.16   0.04   0.06    -0.00  -0.17   0.02    -0.09   0.09  -0.06
     2   6     0.00  -0.05  -0.13    -0.00  -0.03   0.21     0.03   0.17   0.09
     3   6     0.08  -0.03  -0.11     0.05   0.03   0.10     0.04  -0.21   0.04
     4   8     0.26   0.08  -0.00     0.08   0.07  -0.03     0.20  -0.13  -0.05
     5   8    -0.22   0.05  -0.04    -0.10   0.03  -0.04    -0.07  -0.01   0.00
     6   7    -0.07  -0.09   0.10    -0.13   0.05  -0.09     0.15   0.28  -0.01
     7   8     0.10  -0.04   0.06     0.10   0.01  -0.07    -0.26  -0.17   0.02
     8   1     0.16   0.03  -0.12    -0.01  -0.12   0.21     0.00   0.24   0.08
     9   1    -0.20   0.30   0.04     0.09  -0.57   0.06    -0.09  -0.15  -0.04
    10   1    -0.15  -0.02   0.30    -0.01  -0.07  -0.36    -0.23   0.16  -0.28
    11   1     0.46  -0.01  -0.01     0.17   0.03  -0.10     0.22  -0.15  -0.14
    12   1    -0.02  -0.28   0.11    -0.23   0.38  -0.10     0.03   0.39   0.02
    13   1    -0.15   0.09   0.17    -0.17  -0.02  -0.19     0.36   0.02  -0.00
    14   1    -0.32   0.09  -0.09    -0.01  -0.05   0.03    -0.06  -0.03   0.01
                     10                     11                     12
                      A                      A                      A
 Frequencies --    619.7246               734.6493               857.5215
 Red. masses --      3.5959                 7.0976                 1.3971
 Frc consts  --      0.8137                 2.2570                 0.6053
 IR Inten    --      5.5552                10.9788                77.2896
 RamAct Fr= 1--      0.7838                 5.1974                 0.5985
  Dep-P Fr= 1--      0.4008                 0.0624                 0.1972
  Dep-U Fr= 1--      0.5722                 0.1175                 0.3294
 Alpha2 Fr= 1--      0.0058                 0.0997                 0.0082
 Beta2  Fr= 1--      0.0748                 0.1018                 0.0329
 AlphaG Fr= 1--      0.0095                 0.0310                 0.0375
 Gamma2 Fr= 1--      0.5220                -0.2006                -0.2390
 Delta2 Fr= 1--      0.3472                 0.0651                -0.1573
 Raman1 Fr= 1--       3.135                 20.789                  2.394
 ROA1   Fr= 1--      61.220                -17.174                -27.981
 CID1   Fr= 1--      19.527                 -0.826                -11.688
 Raman2 Fr= 1--       0.897                  1.222                  0.394
 ROA2   Fr= 1--       9.749                 -5.335                 -4.478
 CID2   Fr= 1--      10.868                 -4.368                -11.355
 Raman3 Fr= 1--       1.794                  2.443                  0.789
 ROA3   Fr= 1--      61.220                -17.174                -27.981
 CID3   Fr= 1--      34.123                 -7.029                -35.478
 RC180  Fr= 1--       0.144                 -0.765                 -0.341
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.15  -0.11    -0.04   0.05  -0.08     0.00  -0.02   0.02
     2   6    -0.19  -0.02   0.03     0.12  -0.01  -0.06    -0.08  -0.03   0.01
     3   6    -0.06  -0.05   0.26     0.35   0.10   0.36     0.03   0.02  -0.06
     4   8     0.04   0.13  -0.07     0.05  -0.25  -0.11     0.04  -0.04  -0.04
     5   8     0.06  -0.04   0.04    -0.09  -0.01   0.02     0.02  -0.00  -0.00
     6   7     0.02  -0.05  -0.00    -0.06  -0.13  -0.01    -0.07   0.07  -0.02
     7   8     0.11  -0.10  -0.11    -0.14   0.26  -0.07    -0.00   0.04   0.02
     8   1    -0.64  -0.04  -0.03    -0.30  -0.10  -0.10    -0.09  -0.06   0.01
     9   1    -0.09   0.31  -0.13    -0.17   0.24  -0.10     0.04  -0.05   0.02
    10   1    -0.05   0.11   0.07    -0.10   0.01   0.11     0.03  -0.02   0.00
    11   1     0.29   0.01  -0.01    -0.42  -0.01   0.12     0.07  -0.02   0.79
    12   1     0.06  -0.16   0.00    -0.10  -0.19   0.00     0.22  -0.19  -0.06
    13   1     0.22  -0.26   0.04    -0.18   0.11   0.06     0.34  -0.34   0.08
    14   1     0.09   0.00   0.03    -0.02   0.03   0.03     0.01  -0.00  -0.01
                     13                     14                     15
                      A                      A                      A
 Frequencies --    867.3571               884.7048               948.3948
 Red. masses --      2.3885                 1.6905                 1.4784
 Frc consts  --      1.0587                 0.7796                 0.7835
 IR Inten    --     35.4104                57.3580                49.2112
 RamAct Fr= 1--      6.6170                 3.0940                 0.1823
  Dep-P Fr= 1--      0.0889                 0.3100                 0.4301
  Dep-U Fr= 1--      0.1633                 0.4733                 0.6015
 Alpha2 Fr= 1--      0.1190                 0.0308                 0.0012
 Beta2  Fr= 1--      0.1801                 0.2441                 0.0183
 AlphaG Fr= 1--     -0.0780                 0.0554                -0.0034
 Gamma2 Fr= 1--     -0.9084                 0.5546                -0.0437
 Delta2 Fr= 1--     -0.6221                 0.2795                 0.0376
 Raman1 Fr= 1--      26.468                 12.376                  0.729
 ROA1   Fr= 1--    -107.118                 62.185                 -2.988
 CID1   Fr= 1--      -4.047                  5.025                 -4.098
 Raman2 Fr= 1--       2.161                  2.929                  0.219
 ROA2   Fr= 1--     -16.825                 11.075                 -1.349
 CID2   Fr= 1--      -7.785                  3.781                 -6.151
 Raman3 Fr= 1--       4.322                  5.858                  0.439
 ROA3   Fr= 1--    -107.118                 62.185                 -2.988
 CID3   Fr= 1--     -24.783                 10.616                 -6.813
 RC180  Fr= 1--      -0.673                 -0.053                  0.203
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06  -0.13   0.02    -0.04   0.13  -0.00     0.01  -0.06  -0.08
     2   6     0.11  -0.01  -0.14     0.08   0.05   0.05    -0.08   0.00   0.08
     3   6    -0.03  -0.04   0.14    -0.02  -0.01  -0.01    -0.00   0.02  -0.08
     4   8    -0.07   0.07  -0.04    -0.03   0.02  -0.02     0.04  -0.04  -0.00
     5   8    -0.06   0.01  -0.00     0.01  -0.01  -0.00    -0.01  -0.00   0.02
     6   7     0.03   0.12  -0.01     0.05  -0.14  -0.05     0.06  -0.04   0.00
     7   8     0.00  -0.07  -0.03     0.00  -0.02   0.01     0.00   0.03   0.02
     8   1     0.01   0.01  -0.15     0.18  -0.04   0.07    -0.25   0.22   0.04
     9   1    -0.01   0.16  -0.01    -0.03  -0.22   0.02     0.05   0.39  -0.11
    10   1     0.13  -0.22   0.30    -0.16   0.23  -0.34     0.04  -0.17   0.36
    11   1     0.20  -0.04   0.58     0.17  -0.05   0.66     0.05  -0.03   0.20
    12   1    -0.23   0.03   0.08    -0.36   0.10   0.04    -0.35   0.47   0.06
    13   1    -0.05   0.45   0.18    -0.14   0.15   0.00    -0.18   0.07  -0.15
    14   1     0.05   0.05   0.02    -0.12  -0.06  -0.02     0.24   0.12   0.04
                     16                     17                     18
                      A                      A                      A
 Frequencies --   1025.8044              1074.8673              1125.9706
 Red. masses --      2.7108                 3.1831                 1.3402
 Frc consts  --      1.6807                 2.1667                 1.0011
 IR Inten    --    150.0242                31.9500                 4.4723
 RamAct Fr= 1--      1.5812                 3.9275                 1.5488
  Dep-P Fr= 1--      0.3381                 0.4095                 0.7316
  Dep-U Fr= 1--      0.5053                 0.5811                 0.8450
 Alpha2 Fr= 1--      0.0144                 0.0281                 0.0005
 Beta2  Fr= 1--      0.1332                 0.3803                 0.2181
 AlphaG Fr= 1--      0.0210                -0.0203                 0.0018
 Gamma2 Fr= 1--     -0.0618                 0.4881                 0.4518
 Delta2 Fr= 1--      0.2521                 0.3404                -0.2617
 Raman1 Fr= 1--       6.325                 15.710                  6.195
 ROA1   Fr= 1--       2.139                 57.749                 34.993
 CID1   Fr= 1--       0.338                  3.676                  5.648
 Raman2 Fr= 1--       1.598                  4.564                  2.617
 ROA2   Fr= 1--      -3.499                  8.991                 12.936
 CID2   Fr= 1--      -2.190                  1.970                  4.942
 Raman3 Fr= 1--       3.196                  9.128                  5.235
 ROA3   Fr= 1--       2.139                 57.749                 34.993
 CID3   Fr= 1--       0.669                  6.326                  6.685
 RC180  Fr= 1--       0.011                  0.162                  0.690
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.10  -0.09   0.16     0.31   0.12   0.02     0.04  -0.03   0.04
     2   6    -0.17   0.05  -0.10    -0.13   0.00  -0.03     0.01   0.09  -0.04
     3   6    -0.04   0.04   0.03    -0.02   0.01  -0.04     0.06  -0.03   0.01
     4   8     0.07  -0.07  -0.02     0.03  -0.03  -0.00    -0.02   0.04   0.00
     5   8     0.16   0.06  -0.04    -0.19  -0.09   0.05     0.00   0.01   0.00
     6   7     0.09   0.00  -0.00     0.05   0.01  -0.01    -0.03  -0.06   0.01
     7   8     0.00   0.04  -0.00     0.00   0.02   0.01    -0.01  -0.03  -0.00
     8   1    -0.32  -0.07  -0.10    -0.37  -0.10  -0.06    -0.09   0.58  -0.09
     9   1    -0.18  -0.34   0.16     0.18  -0.26   0.05    -0.27  -0.04   0.01
    10   1     0.14  -0.05  -0.11     0.51   0.15  -0.25     0.28  -0.07   0.02
    11   1     0.08  -0.07  -0.03     0.01  -0.02  -0.04    -0.08   0.06   0.06
    12   1    -0.27  -0.01   0.09    -0.11  -0.14   0.05     0.04   0.25  -0.05
    13   1    -0.23   0.46   0.06    -0.10   0.28   0.06     0.06  -0.41  -0.18
    14   1    -0.35  -0.20  -0.09    -0.26  -0.15   0.07    -0.38  -0.18  -0.03
                     19                     20                     21
                      A                      A                      A
 Frequencies --   1141.7743              1217.2927              1247.0755
 Red. masses --      2.2414                 2.2923                 1.7202
 Frc consts  --      1.7216                 2.0013                 1.5762
 IR Inten    --     33.6101                14.6259                 3.0055
 RamAct Fr= 1--      2.2855                 4.5857                 4.4991
  Dep-P Fr= 1--      0.7462                 0.2788                 0.4054
  Dep-U Fr= 1--      0.8547                 0.4360                 0.5770
 Alpha2 Fr= 1--      0.0001                 0.0501                 0.0327
 Beta2  Fr= 1--      0.3256                 0.3333                 0.4326
 AlphaG Fr= 1--      0.0021                 0.0107                 0.0227
 Gamma2 Fr= 1--      0.3519                -1.2312                 2.1991
 Delta2 Fr= 1--     -0.0516                -0.2801                -0.3207
 Raman1 Fr= 1--       9.142                 18.343                 17.996
 ROA1   Fr= 1--      32.131               -127.156                200.848
 CID1   Fr= 1--       3.515                 -6.932                 11.160
 Raman2 Fr= 1--       3.907                  3.999                  5.192
 ROA2   Fr= 1--       8.858                -27.307                 55.343
 CID2   Fr= 1--       2.267                 -6.828                 10.660
 Raman3 Fr= 1--       7.813                  7.998                 10.383
 ROA3   Fr= 1--      32.131               -127.156                200.848
 CID3   Fr= 1--       4.112                -15.898                 19.344
 RC180  Fr= 1--       0.709                 -0.128                  0.154
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05  -0.09   0.06    -0.03  -0.01  -0.00    -0.01   0.03   0.04
     2   6    -0.05   0.27  -0.00    -0.03  -0.00   0.06    -0.16  -0.05  -0.11
     3   6    -0.00  -0.01   0.02     0.24  -0.08  -0.10     0.10  -0.03   0.06
     4   8     0.02   0.00  -0.01    -0.05   0.12   0.02    -0.01   0.03  -0.01
     5   8    -0.03   0.00  -0.01     0.02   0.01  -0.00    -0.01  -0.02  -0.01
     6   7    -0.02  -0.10  -0.07     0.01   0.02  -0.01     0.03   0.01   0.05
     7   8    -0.02  -0.03  -0.00    -0.03  -0.08   0.01    -0.01  -0.01  -0.01
     8   1    -0.01   0.14   0.01    -0.49  -0.36   0.02     0.63  -0.00  -0.01
     9   1     0.48  -0.02   0.10    -0.06   0.01  -0.01     0.29  -0.12   0.07
    10   1    -0.36  -0.04   0.10    -0.06  -0.01   0.02    -0.02   0.07  -0.10
    11   1     0.00   0.01  -0.02    -0.51   0.32   0.11    -0.21   0.13   0.09
    12   1     0.09  -0.48  -0.06    -0.05  -0.18   0.03    -0.15   0.38   0.05
    13   1     0.01   0.03   0.08    -0.12   0.29   0.07    -0.06  -0.17  -0.17
    14   1     0.43   0.22   0.04    -0.03  -0.03  -0.00     0.31   0.17   0.01
                     22                     23                     24
                      A                      A                      A
 Frequencies --   1302.5053              1380.3463              1397.6192
 Red. masses --      1.2873                 1.2487                 1.2944
 Frc consts  --      1.2868                 1.4018                 1.4897
 IR Inten    --      9.3254                22.5151                 4.5204
 RamAct Fr= 1--      2.8088                 1.3149                 4.1085
  Dep-P Fr= 1--      0.7172                 0.6838                 0.7496
  Dep-U Fr= 1--      0.8353                 0.8122                 0.8569
 Alpha2 Fr= 1--      0.0016                 0.0015                 0.0000
 Beta2  Fr= 1--      0.3910                 0.1780                 0.5867
 AlphaG Fr= 1--      0.0025                -0.0102                -0.0005
 Gamma2 Fr= 1--     -0.8433                -1.1178                 1.2634
 Delta2 Fr= 1--     -0.0466                -0.4191                -0.6869
 Raman1 Fr= 1--      11.235                  5.260                 16.434
 ROA1   Fr= 1--     -82.451               -120.721                 99.307
 CID1   Fr= 1--      -7.339                -22.952                  6.043
 Raman2 Fr= 1--       4.692                  2.136                  7.041
 ROA2   Fr= 1--     -19.867                -23.474                 35.817
 CID2   Fr= 1--      -4.234                -10.990                  5.087
 Raman3 Fr= 1--       9.385                  4.272                 14.082
 ROA3   Fr= 1--     -82.451               -120.721                 99.307
 CID3   Fr= 1--      -8.786                -28.259                  7.052
 RC180  Fr= 1--       0.671                  0.624                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.02  -0.08    -0.07   0.05   0.07    -0.02   0.03   0.01
     2   6    -0.07   0.07   0.07     0.04   0.02   0.01    -0.03  -0.13   0.05
     3   6     0.00  -0.00   0.02     0.00  -0.01  -0.01     0.01  -0.00   0.01
     4   8     0.02   0.00  -0.01    -0.01  -0.00   0.00     0.01   0.01  -0.00
     5   8     0.01  -0.00   0.01    -0.02  -0.05  -0.05     0.00  -0.00  -0.01
     6   7     0.00  -0.01  -0.04    -0.01  -0.01  -0.00     0.01   0.02  -0.06
     7   8    -0.00  -0.01  -0.00    -0.00   0.00   0.00     0.00   0.00  -0.00
     8   1     0.60  -0.14   0.18    -0.15  -0.01  -0.01     0.08   0.83   0.00
     9   1    -0.16   0.16  -0.11    -0.31  -0.15   0.07     0.04  -0.12   0.04
    10   1     0.51  -0.15   0.14     0.62  -0.02  -0.01    -0.07   0.03   0.03
    11   1    -0.10   0.06   0.03     0.07  -0.04  -0.02    -0.14   0.08   0.01
    12   1     0.03  -0.27  -0.01     0.02  -0.01  -0.01     0.04  -0.30  -0.03
    13   1    -0.03   0.17   0.08     0.01  -0.01   0.01    -0.03   0.32   0.13
    14   1    -0.22  -0.12  -0.01     0.58   0.31  -0.02     0.08   0.04   0.00
                     25                     26                     27
                      A                      A                      A
 Frequencies --   1404.1438              1414.0166              1503.7299
 Red. masses --      1.2334                 1.6221                 1.0844
 Frc consts  --      1.4328                 1.9109                 1.4448
 IR Inten    --     17.2006               405.9445                 3.0156
 RamAct Fr= 1--      1.2931                 2.8467                 3.8573
  Dep-P Fr= 1--      0.5064                 0.3493                 0.7472
  Dep-U Fr= 1--      0.6724                 0.5178                 0.8553
 Alpha2 Fr= 1--      0.0062                 0.0250                 0.0002
 Beta2  Fr= 1--      0.1449                 0.2457                 0.5499
 AlphaG Fr= 1--      0.0113                -0.0283                 0.0008
 Gamma2 Fr= 1--      0.7336                 0.1019                 0.0886
 Delta2 Fr= 1--      0.0481                 0.1244                 0.0495
 Raman1 Fr= 1--       5.172                 11.387                 15.429
 ROA1   Fr= 1--      71.969                 13.759                 10.087
 CID1   Fr= 1--      13.914                  1.208                  0.654
 Raman2 Fr= 1--       1.739                  2.948                  6.599
 ROA2   Fr= 1--      17.222                  1.450                  1.730
 CID2   Fr= 1--       9.905                  0.492                  0.262
 Raman3 Fr= 1--       3.478                  5.896                 13.197
 ROA3   Fr= 1--      71.969                 13.759                 10.087
 CID3   Fr= 1--      20.694                  2.334                  0.764
 RC180  Fr= 1--       0.345                  0.036                  0.711
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.12   0.03  -0.04    -0.00  -0.00  -0.01     0.02   0.06  -0.05
     2   6     0.05  -0.00  -0.02    -0.06  -0.00   0.02    -0.00   0.01  -0.01
     3   6     0.00  -0.01  -0.01     0.15  -0.06  -0.03    -0.00  -0.00   0.00
     4   8    -0.01   0.00   0.00    -0.12   0.01   0.02     0.00  -0.00   0.00
     5   8     0.00   0.00   0.03     0.01   0.00   0.00     0.00   0.01  -0.00
     6   7    -0.01  -0.00   0.00     0.01   0.01  -0.01     0.00  -0.00   0.01
     7   8     0.00   0.00   0.00    -0.01   0.06   0.00     0.00   0.00  -0.00
     8   1    -0.16   0.05  -0.05     0.08   0.07   0.03     0.03  -0.07   0.00
     9   1     0.83  -0.14   0.05     0.01   0.01  -0.01    -0.14  -0.67   0.01
    10   1     0.41  -0.09   0.11    -0.02  -0.01   0.02    -0.17  -0.12   0.69
    11   1     0.02  -0.01  -0.01     0.82  -0.46  -0.18    -0.00   0.00   0.00
    12   1     0.01   0.04  -0.01    -0.01  -0.13   0.01    -0.03   0.01   0.01
    13   1     0.01  -0.03  -0.01     0.01   0.03  -0.00    -0.01  -0.05  -0.04
    14   1    -0.17  -0.11   0.03    -0.04  -0.02  -0.00    -0.01   0.00  -0.01
                     28                     29                     30
                      A                      A                      A
 Frequencies --   1667.1986              1834.6990              3030.5293
 Red. masses --      1.0888                 9.7187                 1.0786
 Frc consts  --      1.7831                19.2748                 5.8363
 IR Inten    --     37.1995               313.3596                 2.6443
 RamAct Fr= 1--      3.3386                14.2825               157.1793
  Dep-P Fr= 1--      0.5930                 0.2383                 0.1367
  Dep-U Fr= 1--      0.7445                 0.3849                 0.2404
 Alpha2 Fr= 1--      0.0097                 0.1749                 2.5130
 Beta2  Fr= 1--      0.4143                 0.9162                 6.2989
 AlphaG Fr= 1--      0.0028                 0.1131                -0.3013
 Gamma2 Fr= 1--     -0.0157                 0.4729                -0.3313
 Delta2 Fr= 1--     -0.0854                 0.1513                 1.7185
 Raman1 Fr= 1--      13.354                 57.130                628.717
 ROA1   Fr= 1--      -4.236                 50.239                 23.184
 CID1   Fr= 1--      -0.317                  0.879                  0.037
 Raman2 Fr= 1--       4.971                 10.994                 75.587
 ROA2   Fr= 1--       0.308                 10.139                -21.700
 CID2   Fr= 1--       0.062                  0.922                 -0.287
 Raman3 Fr= 1--       9.943                 21.988                151.174
 ROA3   Fr= 1--      -4.236                 50.239                 23.184
 CID3   Fr= 1--      -0.426                  2.285                  0.153
 RC180  Fr= 1--       0.489                 -0.230                 -0.519
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.00    -0.01   0.01  -0.01    -0.00  -0.01   0.03
     2   6    -0.03   0.01  -0.01    -0.02  -0.04   0.01     0.01  -0.00  -0.07
     3   6     0.01  -0.01  -0.00     0.18   0.70  -0.01     0.00  -0.00  -0.00
     4   8    -0.00   0.00   0.00    -0.04  -0.06   0.01    -0.00  -0.00  -0.00
     5   8     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00  -0.00  -0.00
     6   7    -0.03  -0.06  -0.02    -0.00  -0.01  -0.00    -0.00  -0.00   0.00
     7   8    -0.00   0.00   0.00    -0.11  -0.43   0.00     0.00   0.00   0.00
     8   1     0.02  -0.03   0.00     0.01   0.03   0.00    -0.11   0.06   0.86
     9   1     0.00  -0.03  -0.00     0.03  -0.02  -0.01     0.04  -0.04  -0.46
    10   1    -0.01  -0.00   0.03     0.06   0.02   0.02     0.02   0.14   0.04
    11   1     0.02  -0.01  -0.02     0.47  -0.20  -0.11    -0.00   0.00  -0.00
    12   1     0.41   0.54  -0.21    -0.00   0.01   0.00    -0.01  -0.00  -0.02
    13   1     0.24   0.33   0.57     0.02  -0.03   0.01     0.01  -0.00  -0.01
    14   1    -0.00  -0.01   0.00    -0.00   0.00  -0.01    -0.00   0.00   0.01
                     31                     32                     33
                      A                      A                      A
 Frequencies --   3045.1804              3096.5599              3440.3785
 Red. masses --      1.0647                 1.1058                 1.0642
 Frc consts  --      5.8170                 6.2473                 7.4215
 IR Inten    --     27.2891                17.6502               259.9799
 RamAct Fr= 1--     31.3000                42.5461                74.2203
  Dep-P Fr= 1--      0.0646                 0.5184                 0.0835
  Dep-U Fr= 1--      0.1214                 0.6829                 0.1542
 Alpha2 Fr= 1--      0.5971                 0.1922                 1.3527
 Beta2  Fr= 1--      0.6330                 4.8422                 1.9071
 AlphaG Fr= 1--     -0.0768                -0.1997                 0.1803
 Gamma2 Fr= 1--      0.7956                -3.3059                -0.0327
 Delta2 Fr= 1--      1.3875                -1.9839                 1.2784
 Raman1 Fr= 1--     125.200                170.184                296.881
 ROA1   Fr= 1--     120.781               -380.847                 37.771
 CID1   Fr= 1--       0.965                 -2.238                  0.127
 Raman2 Fr= 1--       7.597                 58.106                 22.886
 ROA2   Fr= 1--       7.995                -63.470                -11.012
 CID2   Fr= 1--       1.052                 -1.092                 -0.481
 Raman3 Fr= 1--      15.193                116.212                 45.771
 ROA3   Fr= 1--     120.781               -380.847                 37.771
 CID3   Fr= 1--       7.950                 -3.277                  0.825
 RC180  Fr= 1--      -0.757                  0.366                 -0.692
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.03  -0.05    -0.00  -0.07  -0.06     0.00  -0.00   0.00
     2   6     0.00  -0.00  -0.04     0.00  -0.00  -0.01    -0.00   0.00   0.00
     3   6     0.00   0.00  -0.00     0.00  -0.00   0.00     0.00  -0.01  -0.00
     4   8    -0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.03  -0.05   0.00
     5   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
     6   7    -0.00  -0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00  -0.00
     7   8     0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00   0.00
     8   1    -0.06   0.03   0.46    -0.01   0.01   0.13    -0.00  -0.00  -0.00
     9   1    -0.06   0.07   0.72    -0.04   0.03   0.49     0.00   0.00  -0.00
    10   1    -0.07  -0.48  -0.14     0.11   0.82   0.21     0.00  -0.01  -0.00
    11   1     0.00   0.00  -0.00     0.00   0.01  -0.00     0.42   0.90  -0.04
    12   1    -0.00   0.01  -0.00    -0.00   0.00  -0.00     0.03   0.01   0.09
    13   1     0.00   0.00  -0.00     0.00  -0.00  -0.00     0.05   0.03  -0.05
    14   1    -0.00  -0.00  -0.01    -0.01  -0.01  -0.02    -0.00   0.00   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --   3491.7203              3578.6627              3808.9110
 Red. masses --      1.0540                 1.0888                 1.0666
 Frc consts  --      7.5712                 8.2159                 9.1169
 IR Inten    --      0.8370                10.7196                36.4128
 RamAct Fr= 1--     76.1499                53.0111                75.4765
  Dep-P Fr= 1--      0.0883                 0.4909                 0.1816
  Dep-U Fr= 1--      0.1623                 0.6585                 0.3074
 Alpha2 Fr= 1--      1.3718                 0.2730                 1.0758
 Beta2  Fr= 1--      2.0598                 5.8183                 3.8667
 AlphaG Fr= 1--     -0.0840                 0.0795                 0.4722
 Gamma2 Fr= 1--     -2.0781                 1.0934                 2.5570
 Delta2 Fr= 1--     -0.9812                -0.5332                 0.4408
 Raman1 Fr= 1--     304.600                212.044                301.906
 ROA1   Fr= 1--    -230.890                 87.904                259.576
 CID1   Fr= 1--      -0.758                  0.415                  0.860
 Raman2 Fr= 1--      24.717                 69.820                 46.400
 ROA2   Fr= 1--     -42.024                 30.508                 57.841
 CID2   Fr= 1--      -1.700                  0.437                  1.247
 Raman3 Fr= 1--      49.434                139.639                 92.800
 ROA3   Fr= 1--    -230.890                 87.904                259.576
 CID3   Fr= 1--      -4.671                  0.630                  2.797
 RC180  Fr= 1--      -0.675                  0.317                 -0.385
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00  -0.00
     2   6    -0.00   0.00  -0.00    -0.00   0.00   0.00    -0.00  -0.00   0.00
     3   6     0.00   0.00  -0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
     4   8     0.00   0.01  -0.00     0.00   0.00  -0.00    -0.00   0.00   0.00
     5   8     0.00   0.00  -0.00    -0.00   0.00  -0.00     0.02  -0.02  -0.05
     6   7    -0.04  -0.02  -0.04    -0.03  -0.03   0.07     0.00   0.00  -0.00
     7   8     0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
     8   1    -0.00   0.00   0.01     0.00  -0.00  -0.01     0.00  -0.00  -0.00
     9   1     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.01
    10   1    -0.00   0.00   0.00    -0.00   0.00  -0.00    -0.00   0.01   0.01
    11   1    -0.05  -0.10   0.00    -0.01  -0.03   0.00     0.00  -0.00  -0.00
    12   1     0.24   0.10   0.85    -0.14  -0.05  -0.40     0.00   0.00   0.00
    13   1     0.26   0.21  -0.28     0.59   0.44  -0.53    -0.00  -0.00   0.00
    14   1     0.00   0.00  -0.00    -0.00   0.00   0.00    -0.29   0.41   0.86

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  8 and mass  15.99491
 Atom     5 has atomic number  8 and mass  15.99491
 Atom     6 has atomic number  7 and mass  14.00307
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Molecular mass:   105.04259 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   393.69852 981.440281309.20589
           X            0.99976  -0.02150  -0.00474
           Y            0.02150   0.99977   0.00021
           Z            0.00474  -0.00031   0.99999
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Rotational temperatures (Kelvin)      0.22000     0.08825     0.06616
 Rotational constants (GHZ):           4.58407     1.83887     1.37850
 Zero-point vibrational energy     296833.3 (Joules/Mol)
                                   70.94486 (Kcal/Mol)
 Warning -- explicit consideration of  10 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     70.04   162.81   286.12   312.39   372.54
          (Kelvin)            460.60   527.14   624.00   760.17   891.65
                             1057.00  1233.78  1247.93  1272.89  1364.53
                             1475.90  1546.49  1620.02  1642.76  1751.41
                             1794.26  1874.01  1986.01  2010.86  2020.25
                             2034.45  2163.53  2398.73  2639.72  4360.26
                             4381.34  4455.26  4949.94  5023.81  5148.90
                             5480.17
 
 Zero-point correction=                           0.113058 (Hartree/Particle)
 Thermal correction to Energy=                    0.120889
 Thermal correction to Enthalpy=                  0.121833
 Thermal correction to Gibbs Free Energy=         0.080483
 Sum of electronic and zero-point Energies=           -399.038862
 Sum of electronic and thermal Energies=              -399.031031
 Sum of electronic and thermal Enthalpies=            -399.030087
 Sum of electronic and thermal Free Energies=         -399.071437
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   75.859             27.099             87.029
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             39.865
 Rotational               0.889              2.981             27.716
 Vibrational             74.081             21.137             19.448
 Vibration     1          0.595              1.978              4.870
 Vibration     2          0.607              1.939              3.214
 Vibration     3          0.637              1.841              2.144
 Vibration     4          0.646              1.815              1.983
 Vibration     5          0.668              1.748              1.669
 Vibration     6          0.706              1.635              1.309
 Vibration     7          0.739              1.541              1.095
 Vibration     8          0.794              1.397              0.847
 Vibration     9          0.883              1.187              0.591
 Vibration    10          0.980              0.990              0.417
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.956338D-37        -37.019388        -85.240292
 Total V=0       0.962845D+15         14.983556         34.500914
 Vib (Bot)       0.887659D-50        -50.051754       -115.248422
 Vib (Bot)    1  0.424689D+01          0.628071          1.446186
 Vib (Bot)    2  0.180875D+01          0.257378          0.592634
 Vib (Bot)    3  0.100312D+01          0.001352          0.003113
 Vib (Bot)    4  0.912107D+00         -0.039954         -0.091998
 Vib (Bot)    5  0.750541D+00         -0.124626         -0.286961
 Vib (Bot)    6  0.587147D+00         -0.231253         -0.532480
 Vib (Bot)    7  0.498137D+00         -0.302651         -0.696880
 Vib (Bot)    8  0.400586D+00         -0.397304         -0.914826
 Vib (Bot)    9  0.303163D+00         -0.518324         -1.193485
 Vib (Bot)   10  0.236045D+00         -0.627005         -1.443732
 Vib (V=0)       0.893698D+02          1.951191          4.492783
 Vib (V=0)    1  0.477622D+01          0.679084          1.563649
 Vib (V=0)    2  0.237658D+01          0.375953          0.865664
 Vib (V=0)    3  0.162082D+01          0.209736          0.482934
 Vib (V=0)    4  0.154016D+01          0.187567          0.431888
 Vib (V=0)    5  0.140184D+01          0.146698          0.337784
 Vib (V=0)    6  0.127119D+01          0.104212          0.239957
 Vib (V=0)    7  0.120579D+01          0.081272          0.187136
 Vib (V=0)    8  0.114068D+01          0.057163          0.131623
 Vib (V=0)    9  0.108473D+01          0.035321          0.081330
 Vib (V=0)   10  0.105292D+01          0.022394          0.051564
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.423157D+08          7.626502         17.560670
 Rotational      0.254603D+06          5.405863         12.447460
 
                                                          ROA calculations.
                                                             IR Spectrum
 
     3       3  3 3          333                                       1     1    11111  1 11 11 11                                  
     8       5  4 4          000                                       8     6    54433  3 22 11 00  9888   7   6  5  4 3 3 221  1   
     0       7  9 4          943                                       3     6    01098  0 41 42 72  4865   3   2  2  3 6 2 519  1 4 
     9       9  2 0          751                                       5     7    44480  3 77 26 56  8578   5   0  8  4 6 0 979  3 9 
 
     X       X  X X          XXX                                       X     X    XXXXX  X XX XX XX  XXXX   X   X  X  X X X XXX  X X 
     X            X                                                    X     X     X          X  XX  XXXX                    XX      
                  X                                                    X           X              X   X X                    X       
                  X                                                    X           X              X     X                    X       
                  X                                                    X           X              X                          X       
                  X                                                    X           X              X                                  
                  X                                                    X           X              X                                  
                  X                                                    X           X                                                 
                  X                                                    X           X                                                 
                  X                                                    X           X                                                 
                  X                                                    X           X                                                 
                  X                                                    X           X                                                 
                  X                                                    X           X                                                 
                                                                       X           X                                                 
                                                                       X           X                                                 
                                                                                   X                                                 
                                                                                   X                                                 
                                                                                   X                                                 
                                                                                   X                                                 
                                                                                   X                                                 
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000026942    0.000003862    0.000021427
      2        6          -0.000045838    0.000013748   -0.000034253
      3        6           0.000030767    0.000016217   -0.000001765
      4        8           0.000000747    0.000007010    0.000001110
      5        8          -0.000012304   -0.000029752    0.000015538
      6        7           0.000004648   -0.000016981    0.000010314
      7        8          -0.000004295   -0.000032921   -0.000000275
      8        1           0.000010396   -0.000005835    0.000000750
      9        1          -0.000003924    0.000005373   -0.000000980
     10        1           0.000001209    0.000000431    0.000001253
     11        1          -0.000017386    0.000012429    0.000004674
     12        1           0.000014459    0.000005500   -0.000000056
     13        1          -0.000002209    0.000007324   -0.000003866
     14        1          -0.000003211    0.000013594   -0.000013872
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000045838 RMS     0.000015502
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.646209D+02  0.240516D+00 -0.166091D+01
      2   0.240516D+00  0.634294D+02  0.410705D+00
      3  -0.166091D+01  0.410705D+00  0.481083D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1  -0.410137D-01 -0.172189D+01 -0.127565D+01
      2  -0.514250D-01 -0.458215D+00  0.125030D+02
      3   0.466747D+01  0.623129D+01  0.141150D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.220612D+02 -0.179798D+01 -0.248951D+01
      2  -0.172206D+02  0.152830D+01  0.647227D+00
      3  -0.484060D+01  0.269683D+00  0.184228D+01
      4   0.335146D+01 -0.107978D+02 -0.164255D+01
      5  -0.322483D+01 -0.395348D+01  0.277936D+02
      6  -0.155764D+01 -0.450586D+00  0.561150D+01
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.445986D+00 -0.184797D+01  0.919987D+00 -0.315016D+01  0.141532D+01
      2  -0.184797D+01  0.211592D+01 -0.246337D+00  0.141532D+01  0.420147D+01
      3   0.919987D+00 -0.246337D+00  0.143716D+01 -0.358224D+00  0.113555D+01
                 6             7             8             9            10 
      1  -0.358224D+00  0.194530D+01 -0.502310D+00  0.982569D+00 -0.195645D+00
      2   0.113555D+01 -0.502310D+00  0.143110D+01 -0.154269D-01  0.276326D+01
      3  -0.290262D+00  0.982569D+00 -0.154269D-01 -0.700363D+01 -0.791072D+00
                11            12            13            14            15 
      1   0.276326D+01 -0.791072D+00  0.262751D+01 -0.390639D+00  0.602533D-01
      2  -0.164324D+01  0.502240D+00 -0.390639D+00 -0.293556D+01 -0.678393D+00
      3   0.502240D+00 -0.570660D+00  0.602533D-01 -0.678393D+00  0.748015D+00
                16            17            18            19            20 
      1  -0.883227D+00  0.988981D+00 -0.121954D+01 -0.173677D+01 -0.183449D+01
      2   0.988981D+00 -0.897008D+00  0.301315D+00 -0.183449D+01  0.191074D+01
      3  -0.121954D+01  0.301315D+00  0.679037D+01 -0.613588D-01  0.132199D+00
                21            22            23            24            25 
      1  -0.613588D-01  0.394888D+00  0.226301D+01  0.201341D+00 -0.932751D+00
      2   0.132199D+00  0.226301D+01  0.630298D+01  0.483763D-01  0.238613D+00
      3  -0.242189D+00  0.201341D+00  0.483763D-01  0.586389D+00 -0.139774D+00
                26            27            28            29            30 
      1   0.238613D+00 -0.139774D+00 -0.818877D+01  0.161808D+01  0.550539D+00
      2   0.473224D+00  0.277319D+00  0.161808D+01 -0.296133D+01 -0.205899D+00
      3   0.277319D+00 -0.424390D+00  0.550539D+00 -0.205899D+00 -0.108622D+01
                31            32            33            34            35 
      1  -0.159414D+01 -0.365529D+01  0.345002D-01  0.157998D+01 -0.165768D+00
      2  -0.365529D+01 -0.737819D+00  0.258143D+00 -0.165768D+00  0.230302D+00
      3   0.345002D-01  0.258143D+00  0.568346D+00 -0.168809D+01  0.123426D+01
                36            37            38            39            40 
      1  -0.168809D+01  0.722358D+01  0.636100D+00  0.100389D+01  0.275131D+01
      2   0.123426D+01  0.636100D+00  0.363197D+00 -0.372563D+00  0.743080D+00
      3   0.894787D+00  0.100389D+01 -0.372563D+00 -0.106198D+01 -0.698695D+00
                41            42            43            44            45 
      1   0.743080D+00 -0.698695D+00  0.249170D+01 -0.512727D+00 -0.742462D+00
      2   0.115631D+01  0.296513D+00 -0.512727D+00  0.750012D+00  0.130229D+01
      3   0.296513D+00  0.172500D+01 -0.742462D+00  0.130229D+01  0.399767D+01
                46            47            48            49            50 
      1  -0.225800D+01 -0.174549D+01  0.983108D+00 -0.111463D+01 -0.163156D+01
      2  -0.174549D+01 -0.212373D+01  0.169981D+00 -0.163156D+01  0.459929D+01
      3   0.983108D+00  0.169981D+00 -0.217299D+01  0.408209D+00  0.615132D+00
                51            52            53            54            55 
      1   0.408209D+00  0.115445D+01  0.434139D+00 -0.211508D+01 -0.231737D+01
      2   0.615132D+00  0.434139D+00  0.509512D+00 -0.107461D+01 -0.310992D+01
      3  -0.751297D+00 -0.211508D+01 -0.107461D+01 -0.364026D+01 -0.671151D-01
                56            57            58            59            60 
      1  -0.310992D+01 -0.671151D-01 -0.458298D+01 -0.268174D+01 -0.557423D-01
      2  -0.290208D+01 -0.218011D+00 -0.268174D+01 -0.131607D+02 -0.127160D+00
      3  -0.218011D+00 -0.474646D+00 -0.557423D-01 -0.127160D+00 -0.256657D+01
                61            62            63            64            65 
      1   0.128178D-01 -0.342000D-01 -0.105446D+01  0.453408D+00 -0.495802D+00
      2  -0.342000D-01  0.172444D-01 -0.311728D+01 -0.495802D+00  0.454781D+00
      3  -0.105446D+01 -0.311728D+01 -0.181767D-01 -0.112469D+01 -0.492833D-01
                66            67            68            69            70 
      1  -0.112469D+01 -0.110793D+01  0.364057D+00  0.131923D+00 -0.179408D+01
      2  -0.492833D-01  0.364057D+00  0.422463D+00 -0.104864D+01 -0.177192D+00
      3   0.102528D+01  0.131923D+00 -0.104864D+01 -0.528472D+00  0.895332D+00
                71            72            73            74            75 
      1  -0.177192D+00  0.895332D+00 -0.668818D-03  0.261853D+00  0.932621D+00
      2  -0.149127D+01 -0.215414D-01  0.261853D+00 -0.337541D+00  0.100141D+00
      3  -0.215414D-01 -0.813468D+01  0.932621D+00  0.100141D+00 -0.677748D+00
                76            77            78            79            80 
      1   0.868713D+00 -0.144969D+00 -0.511663D-02  0.171273D+01 -0.201373D+00
      2  -0.144969D+00 -0.397412D+00  0.959925D+00 -0.201373D+00  0.135774D+01
      3  -0.511663D-02  0.959925D+00  0.639138D+00  0.131699D+00 -0.604267D+00
                81            82            83            84            85 
      1   0.131699D+00 -0.632408D+00 -0.949049D+00 -0.376825D+00 -0.152020D+01
      2  -0.604267D+00 -0.949049D+00 -0.390605D+00  0.719053D-01 -0.936340D-02
      3   0.819125D+01 -0.376825D+00  0.719053D-01 -0.180091D+00  0.156520D-01
                86            87            88            89            90 
      1  -0.936340D-02  0.156520D-01 -0.104606D+01  0.961212D-01 -0.117540D+00
      2  -0.796173D+01 -0.442706D+00  0.961212D-01 -0.120968D+01 -0.107505D+01
      3  -0.442706D+00 -0.112682D+01 -0.117540D+00 -0.107505D+01  0.208230D-01
                91            92            93            94            95 
      1   0.250242D+01  0.197120D+01 -0.295706D+00  0.457305D+01  0.240417D+00
      2   0.197120D+01  0.932961D+00  0.396722D-01  0.240417D+00  0.484012D+01
      3  -0.295706D+00  0.396722D-01 -0.277163D+00 -0.269494D+00  0.117936D+00
                96            97            98            99           100 
      1  -0.269494D+00 -0.472731D+00 -0.148433D+00 -0.554668D+00  0.419857D+00
      2   0.117936D+00 -0.148433D+00 -0.118359D+00  0.562781D+00  0.783697D+00
      3   0.882281D+00 -0.554668D+00  0.562781D+00  0.844910D-01  0.831267D+00
               101           102           103           104           105 
      1   0.783697D+00  0.831267D+00  0.658392D+00  0.410754D+00  0.409578D+00
      2   0.766191D+00  0.684513D+00  0.410754D+00  0.117048D+01  0.804076D+00
      3   0.684513D+00  0.124850D+01  0.409578D+00  0.804076D+00  0.793382D+00
               106           107           108           109           110 
      1   0.168838D+01  0.546942D+00  0.156751D+01  0.276035D+01  0.243511D+01
      2   0.546942D+00  0.241145D+01  0.196356D+01  0.243511D+01  0.306818D+01
      3   0.156751D+01  0.196356D+01  0.564077D+01 -0.115261D+01 -0.955801D+00
               111           112           113           114           115 
      1  -0.115261D+01  0.253618D+01  0.209992D+01 -0.802639D+00 -0.212660D+01
      2  -0.955801D+00  0.209992D+01  0.335831D+01 -0.101819D+01 -0.131689D+01
      3   0.134155D+01 -0.802639D+00 -0.101819D+01  0.112910D+01  0.137326D+01
               116           117           118           119           120 
      1  -0.131689D+01  0.137326D+01  0.241601D+01 -0.486590D+00 -0.135204D+01
      2  -0.213989D+01  0.148685D+01 -0.486590D+00  0.746545D+00  0.347243D+00
      3   0.148685D+01 -0.164703D+01 -0.135204D+01  0.347243D+00  0.169120D+01
               121           122           123           124           125 
      1  -0.134001D+01  0.977006D+00  0.928455D+00 -0.332991D+01  0.754099D+00
      2   0.977006D+00 -0.858227D+00 -0.920564D+00  0.754099D+00 -0.132439D+01
      3   0.928455D+00 -0.920564D+00 -0.180822D+01  0.268124D+01 -0.122020D+01
               126 
      1   0.268124D+01
      2  -0.122020D+01
      3  -0.475198D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.175757D+01  0.242116D+00  0.977336D+00 -0.142625D+01  0.667622D+01
      2   0.164589D+01 -0.136229D+00  0.629945D+00 -0.106337D+01  0.454924D+00
      3   0.207307D+01  0.148638D+01 -0.619466D+00  0.640573D+01 -0.735334D+01
                 6             7             8             9            10 
      1  -0.174227D+01  0.325957D+00  0.210171D+01 -0.552964D+01 -0.132999D+01
      2  -0.450388D+00 -0.328140D+01  0.582851D+00 -0.615597D+01  0.264802D+01
      3  -0.790356D+00 -0.203628D+01 -0.150438D+01 -0.514477D+00  0.126937D+01
                11            12            13            14            15 
      1   0.655106D+00 -0.767326D+00  0.709364D+00  0.154091D+00 -0.499210D+00
      2  -0.838809D+00  0.336945D+01  0.180414D+01 -0.177451D+01  0.104061D+01
      3  -0.587813D+01  0.558095D+00 -0.635159D+00  0.983462D+00  0.750374D+00
                16            17            18            19            20 
      1  -0.128336D+01  0.447673D+01  0.194963D+00  0.762906D+00  0.883497D+00
      2  -0.300128D+01  0.163703D+00  0.794494D+00 -0.504062D+01  0.102847D+00
      3  -0.971031D-01  0.732231D+00  0.683897D+00 -0.584882D+01  0.173899D+00
                21            22            23            24            25 
      1   0.459451D+00  0.170888D+01 -0.345851D+00  0.938872D+01 -0.160751D+00
      2  -0.570795D+01 -0.511019D+00  0.124785D+01 -0.197212D+01 -0.173187D+02
      3  -0.186288D+00 -0.262867D+00  0.974322D+01 -0.151107D+01  0.209155D+01
                26            27            28            29            30 
      1   0.955725D+01  0.553006D+00 -0.962799D+00 -0.982344D+00  0.279868D+01
      2  -0.157526D+01  0.369831D+01  0.505264D+00  0.255782D+00  0.769853D+01
      3  -0.208211D+01  0.107375D+01 -0.578500D+01 -0.150795D+02  0.162555D+00
                31            32            33            34            35 
      1  -0.518322D+00 -0.829885D+00 -0.397586D+01  0.797888D+00  0.208199D+01
      2   0.819075D+00 -0.218011D+00 -0.926006D+00  0.496281D+01 -0.988538D+00
      3  -0.107833D+02 -0.847730D+01  0.526406D+00  0.347968D+00  0.209085D+01
                36            37            38            39            40 
      1  -0.660326D+00 -0.205539D+00 -0.218625D+00  0.292947D+00  0.139866D+01
      2  -0.252088D+01  0.152826D+01 -0.173617D+01  0.276321D+01 -0.190968D+01
      3   0.164654D+01 -0.681996D+01 -0.782559D+01  0.181317D+01  0.458105D+00
                41            42            43            44            45 
      1  -0.963684D+00 -0.249556D+01  0.170435D+01  0.150216D+01  0.953630D+00
      2   0.126919D+01  0.554770D+01 -0.703978D+01  0.379976D+01  0.119149D+02
      3  -0.521533D+01 -0.197000D+01  0.167697D+01 -0.242740D+01 -0.460473D+01
                46            47            48            49            50 
      1  -0.211917D+01 -0.122209D+01  0.528935D+01 -0.224886D+01 -0.359220D+01
      2  -0.427040D-01  0.140326D+01  0.359580D+01  0.419020D+00  0.752762D+00
      3  -0.535661D+01 -0.102501D+02  0.121290D+01  0.213113D+01 -0.219133D+01
                51            52            53            54            55 
      1  -0.266541D+01  0.568860D+01  0.715775D+01  0.696837D+01  0.242299D+00
      2  -0.754970D+00 -0.335219D+01 -0.770012D+00  0.263692D+00  0.290163D+00
      3   0.741906D+00  0.273263D+01  0.121716D+01 -0.488892D+01  0.560656D+00
                56            57            58            59            60 
      1   0.176435D+00 -0.311315D+01 -0.285959D-01  0.105099D+01 -0.112883D+02
      2   0.178273D+00  0.508501D+01 -0.142473D+01 -0.563864D+00  0.467711D+01
      3  -0.519679D+01 -0.252867D+00  0.998320D+01 -0.182941D+02  0.269977D+00
                61            62            63            64            65 
      1  -0.425642D+00  0.983866D+00  0.172018D+00  0.252618D+00 -0.786176D+00
      2   0.222619D+01  0.443028D+01 -0.969397D+00  0.398436D+00 -0.116674D-01
      3  -0.122925D+01  0.330005D+00 -0.437186D+01  0.212164D+00 -0.703319D+00
                66            67            68            69            70 
      1   0.233676D+00 -0.509701D+00 -0.406235D+00 -0.303179D+00  0.158471D+00
      2   0.767344D+00 -0.279877D+00  0.391599D+00 -0.550641D+00 -0.252157D+01
      3  -0.185794D+00  0.127355D+01 -0.210500D+00  0.218745D+00 -0.760666D-01
                71            72            73            74            75 
      1   0.300591D+01  0.906481D+00  0.975873D+00 -0.485224D+00 -0.189693D+00
      2  -0.134906D+00 -0.130416D+01  0.138372D+01  0.647010D-01 -0.962909D-01
      3   0.359976D+00  0.259225D+00 -0.897028D-01 -0.649929D+00 -0.867036D+00
                76            77            78            79            80 
      1  -0.212347D+00  0.491103D+00  0.195972D-01 -0.394555D-02  0.309609D+01
      2  -0.363999D+00  0.141278D+01  0.653124D+00 -0.367274D+01 -0.482444D+00
      3   0.198219D+00  0.479694D+00 -0.110002D+01 -0.113309D+01 -0.137840D+01
                81            82            83            84            85 
      1   0.648466D+01 -0.112831D+01 -0.178663D-01 -0.318159D+00 -0.675468D-01
      2   0.935240D+01 -0.120737D+00  0.348362D+00  0.471701D+00  0.314880D+00
      3   0.613006D+00  0.300207D+01  0.140981D+01  0.547726D+00  0.511681D+01
                86            87            88            89            90 
      1  -0.402931D+01 -0.381105D+01 -0.970876D-02 -0.100065D+01 -0.612107D+00
      2   0.208397D+00 -0.100869D+01 -0.826835D+00 -0.961596D+00  0.397191D-01
      3   0.969448D+01  0.547222D+00  0.168440D+01  0.130938D+01  0.116809D+01
                91            92            93            94            95 
      1   0.976966D+00  0.814720D+00  0.800802D+00  0.743834D+00  0.116148D+01
      2  -0.581773D+00 -0.455100D+00 -0.145202D+01 -0.292672D+00 -0.619385D+00
      3   0.868911D+01  0.945937D+01 -0.420835D+00  0.122425D+02  0.155646D+02
                96            97            98            99           100 
      1  -0.112874D+01  0.811996D+00  0.987058D+00  0.154269D+00 -0.156522D+01
      2  -0.219304D+01 -0.202110D+01 -0.165494D+01  0.142650D+00 -0.538636D+00
      3   0.737997D-01 -0.880675D+00 -0.107193D+01 -0.664187D-01  0.843099D+00
               101           102           103           104           105 
      1  -0.676650D+00 -0.309399D+01 -0.521339D+00 -0.184878D+01 -0.218569D+01
      2   0.159605D+00  0.460648D+00  0.598493D-01 -0.682170D-01  0.444909D+00
      3   0.833506D+00  0.119455D+01  0.173677D+01  0.603619D+00  0.584648D+00
               106           107           108           109           110 
      1  -0.388125D+01 -0.208794D+01 -0.116911D+02  0.241807D+01  0.188897D+01
      2  -0.184247D+01  0.574534D+00  0.825853D+00  0.756673D+00 -0.252704D+00
      3   0.347088D+01  0.118899D+00  0.314926D+01  0.620413D+01  0.278472D+01
               111           112           113           114           115 
      1  -0.356318D+01  0.183451D+01  0.195823D+01 -0.263648D+01 -0.302878D+01
      2   0.976290D+00  0.241380D-01  0.807433D-01  0.689847D+00 -0.832749D+00
      3  -0.222294D+01  0.573880D+01  0.283857D+01 -0.160479D+01 -0.506865D+01
               116           117           118           119           120 
      1  -0.183284D+01  0.306633D+01 -0.752708D-01 -0.271868D+00  0.193254D+00
      2   0.356930D+00 -0.766620D+00 -0.366141D+01  0.112235D+01  0.549317D+01
      3  -0.184407D+01  0.253379D+01  0.927086D+00 -0.227937D+01 -0.938539D+00
               121           122           123           124           125 
      1  -0.328339D-01  0.319344D+00 -0.731382D+00 -0.574481D+00  0.168600D+01
      2   0.240425D+01 -0.257427D+01 -0.519745D+01  0.620886D+01 -0.345968D+01
      3  -0.129054D+01  0.195360D+01  0.243341D+01 -0.148327D+01  0.414979D+01
               126 
      1  -0.755763D+00
      2  -0.144852D+02
      3   0.331884D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.193443D+02 -0.510934D+00 -0.984087D+00 -0.846866D+01  0.130157D+02
      2   0.910169D+01 -0.229267D+01 -0.214352D+01  0.387299D+01 -0.176466D+02
      3   0.102426D+02  0.280361D+01  0.312761D+01  0.459567D+01  0.463092D+01
      4  -0.255222D+01 -0.105946D+01 -0.354520D+00  0.743190D+01  0.667858D+01
      5   0.197783D+01 -0.316187D+00 -0.272144D+01 -0.876430D+00  0.213491D+01
      6  -0.383527D+01  0.332028D+01 -0.197599D+01  0.109715D+01 -0.362453D+01
                 6             7             8             9            10 
      1   0.103299D+01  0.630513D+01  0.105902D+01  0.134097D+02 -0.343629D+01
      2  -0.203917D+01 -0.341002D+01 -0.217446D+01  0.322853D+01  0.563337D+01
      3   0.100618D+01 -0.289511D+01  0.111544D+01 -0.166382D+02 -0.219708D+01
      4   0.226154D+01 -0.251545D+01  0.409280D+01 -0.150569D+01  0.117357D+01
      5  -0.121839D+01  0.344281D+01 -0.170165D+00 -0.138700D+02 -0.173507D+00
      6   0.169672D+01 -0.116168D+01  0.267432D+00  0.480025D+01  0.159867D+01
                11            12            13            14            15 
      1   0.145774D+01 -0.137198D+01  0.607423D+00  0.284305D+01  0.117895D+01
      2  -0.762707D+00 -0.156119D+00  0.118115D+00 -0.688193D+01 -0.239203D+00
      3  -0.695029D+00  0.152809D+01 -0.725538D+00  0.403888D+01 -0.939748D+00
      4   0.320336D+01  0.677578D+00 -0.683196D+01  0.468507D+00 -0.693872D+00
      5   0.644463D+00  0.137853D+01 -0.597125D+00 -0.122658D+00  0.111949D+01
      6  -0.195568D+01 -0.899198D-01 -0.226951D+01  0.105584D+00 -0.297912D+01
                16            17            18            19            20 
      1  -0.557181D+01  0.926884D+00  0.564767D+01 -0.531995D+01  0.997212D+01
      2   0.202254D+00 -0.257948D+01  0.106043D+02  0.228454D+00 -0.101014D+02
      3   0.536956D+01  0.165260D+01 -0.162520D+02  0.509149D+01  0.129250D+00
      4  -0.146719D+01 -0.905015D+00  0.158321D+01  0.370366D+01 -0.127426D+02
      5  -0.188715D+01  0.801576D-02  0.799573D+01  0.158874D+00 -0.193993D+01
      6   0.890784D+00  0.852072D+00  0.738191D+00 -0.622810D+00  0.316531D+00
                21            22            23            24            25 
      1  -0.915847D+00  0.183959D+01  0.734036D+01  0.154058D+00  0.617680D+00
      2  -0.218864D+01 -0.528479D+01 -0.194211D+02  0.943229D+00 -0.141482D+01
      3   0.310449D+01  0.344520D+01  0.120807D+02 -0.109729D+01  0.797137D+00
      4  -0.114901D+01 -0.234368D+02 -0.229754D+02 -0.615401D-01 -0.379647D+00
      5  -0.728151D+01 -0.220401D+01 -0.134752D+01 -0.190393D+01  0.208250D+01
      6   0.121645D+01 -0.813914D+00 -0.173450D+01 -0.142937D+02 -0.328874D+00
                26            27            28            29            30 
      1  -0.235196D+01 -0.480856D+01  0.417174D+02 -0.711664D+01 -0.104592D+01
      2   0.105372D+01 -0.646549D+01 -0.254233D+02  0.101935D+01  0.184808D+01
      3   0.129825D+01  0.112741D+02 -0.162941D+02  0.609729D+01 -0.802165D+00
      4   0.247942D+01 -0.252702D+01 -0.197432D+02  0.180858D+02  0.134200D+01
      5  -0.180473D+01  0.334751D+01 -0.246740D+01  0.638138D+00  0.143828D+02
      6   0.358239D+01 -0.555882D+00  0.904120D+00 -0.510889D+00 -0.487761D+01
                31            32            33            34            35 
      1   0.454316D+01  0.936421D+01 -0.113301D+01 -0.106625D+01  0.365088D+00
      2  -0.651762D+01 -0.262480D+01  0.429558D+00  0.176084D+01  0.307655D+00
      3   0.197446D+01 -0.673942D+01  0.703449D+00 -0.694591D+00 -0.672743D+00
      4   0.159787D+02 -0.508972D+01 -0.136592D+01  0.146955D+01 -0.184314D+01
      5  -0.607043D+00 -0.149594D+01 -0.353320D+01  0.134161D+02 -0.568353D+01
      6  -0.736054D+00  0.119240D+01  0.825044D+01 -0.204985D+01  0.556962D+01
                36            37            38            39            40 
      1   0.474612D+01  0.477255D+02  0.391197D+01  0.566954D+01  0.151084D+02
      2  -0.756889D+01 -0.245576D+02 -0.222568D+01 -0.256083D+01 -0.933959D+01
      3   0.282277D+01 -0.231679D+02 -0.168629D+01 -0.310872D+01 -0.576886D+01
      4  -0.531004D+01  0.528798D+00  0.118362D+02 -0.374278D+01  0.717992D+01
      5  -0.482269D+01  0.623320D+01 -0.293074D+01  0.448136D+01 -0.426462D+01
      6   0.139199D+01 -0.118065D+01 -0.230969D+00  0.111193D+01  0.186566D+01
                41            42            43            44            45 
      1   0.229765D+01 -0.269169D+01  0.859532D+01 -0.181388D+01 -0.460706D+01
      2   0.340145D+01  0.219271D+01 -0.681084D+01  0.126218D+01  0.793983D+00
      3  -0.569911D+01  0.498982D+00 -0.178448D+01  0.551693D+00  0.381308D+01
      4   0.620998D+01  0.333206D+01 -0.518353D+01  0.401608D+01  0.797217D+01
      5   0.332922D+01  0.976360D+01 -0.783400D+00  0.758897D+01  0.210751D+02
      6  -0.154386D+01  0.137529D+01  0.189224D+01  0.205893D+01 -0.514101D+01
                46            47            48            49            50 
      1   0.123811D+02  0.291205D+01  0.769960D+00  0.224327D+01 -0.161188D+02
      2  -0.113517D+02 -0.715096D+01  0.205352D+01 -0.564223D+01  0.255521D+02
      3  -0.102940D+01  0.423890D+01 -0.282348D+01  0.339896D+01 -0.943324D+01
      4  -0.803181D+01 -0.564949D+01  0.285547D+01  0.718365D+00 -0.525415D+01
      5   0.158080D+01  0.148059D+01  0.617412D+00  0.108061D+01  0.840911D+00
      6   0.443907D+01  0.314193D+01 -0.931528D+01  0.341635D+01  0.430332D+01
                51            52            53            54            55 
      1  -0.666754D+00 -0.814416D+00  0.767587D+00  0.862754D+00  0.112474D+02
      2   0.335000D+01  0.345401D+01  0.336344D+01 -0.157904D+01 -0.191880D+01
      3  -0.268325D+01 -0.263959D+01 -0.413102D+01  0.716286D+00 -0.932859D+01
      4   0.172203D+01  0.391002D+01  0.224257D+01 -0.925781D+01  0.172043D+02
      5  -0.224339D+01  0.936279D+00 -0.360116D+01 -0.339605D+01  0.133991D+01
      6   0.201830D+01 -0.102206D+02 -0.265884D+01 -0.108870D+02  0.704870D+00
                56            57            58            59            60 
      1   0.464838D+01 -0.179035D+00  0.832003D+01 -0.220156D+02 -0.723685D+00
      2   0.335302D+01  0.458090D+00  0.281096D+01  0.426868D+02 -0.497531D-01
      3  -0.800139D+01 -0.279055D+00 -0.111310D+02 -0.206712D+02  0.773438D+00
      4   0.220597D+02  0.825717D+00  0.255164D+02  0.460524D+02  0.124418D+01
      5   0.134054D+01  0.796820D+01  0.144326D+01  0.256049D+01  0.938696D+01
      6   0.726843D+00  0.429129D+01  0.136395D+01  0.170085D+01  0.177728D+02
                61            62            63            64            65 
      1   0.473635D+00 -0.496431D-01 -0.408295D+01  0.742896D+00  0.118593D-01
      2   0.414627D+00 -0.467497D+00  0.252928D+01 -0.389149D+01  0.404934D-01
      3  -0.888261D+00  0.517140D+00  0.155367D+01  0.314860D+01 -0.523527D-01
      4   0.105413D+00 -0.344610D+00  0.107523D+02 -0.388105D+00  0.122781D+01
      5   0.882524D+01  0.108367D+02  0.276359D+00 -0.229578D+01 -0.110787D+00
      6   0.378773D+01  0.138723D+02  0.481041D+00 -0.301437D+00  0.298237D+00
                66            67            68            69            70 
      1  -0.289901D+00 -0.267969D+00 -0.352144D+01 -0.507041D+00  0.116271D+01
      2   0.182592D+01  0.106070D+01  0.368312D+00 -0.118874D+01  0.261861D+01
      3  -0.153602D+01 -0.792732D+00  0.315313D+01  0.169578D+01 -0.378132D+01
      4  -0.323483D+00  0.282337D+01 -0.433536D+00 -0.632669D+00  0.760843D+00
      5   0.651709D+01  0.595384D+00 -0.885770D+00 -0.972928D+00  0.574570D+01
      6   0.227410D+00 -0.236097D+00  0.632076D+00  0.607955D+01 -0.108523D+00
                71            72            73            74            75 
      1   0.796985D+00 -0.162000D+02  0.633135D+00  0.533435D+00  0.404127D+01
      2  -0.834554D+00 -0.156055D+02 -0.328540D+01 -0.190135D+00 -0.797710D+00
      3   0.375691D-01  0.318056D+02  0.265227D+01 -0.343300D+00 -0.324356D+01
      4  -0.499288D+00 -0.760801D+00  0.634798D+00  0.495066D+00 -0.111604D+01
      5   0.143611D-01 -0.712413D+01  0.155739D+01 -0.152344D+00  0.460889D+01
      6   0.448714D+01 -0.180551D+01 -0.800592D+00 -0.819563D+00  0.537610D+00
                76            77            78            79            80 
      1   0.194588D+01 -0.415846D+01  0.982609D-01  0.536643D+01  0.161725D+01
      2  -0.136810D+01  0.182560D+01 -0.136106D+01 -0.269625D+01 -0.862861D+00
      3  -0.577779D+00  0.233286D+01  0.126279D+01 -0.267018D+01 -0.754388D+00
      4   0.195902D+00 -0.555193D+00  0.241291D+01 -0.203270D+01  0.272174D+01
      5  -0.637738D-01  0.221817D+01  0.154668D+01  0.495388D+01 -0.142486D+01
      6   0.186671D+00 -0.477647D+00  0.472207D+01 -0.195682D+00  0.569944D+01
                81            82            83            84            85 
      1  -0.182210D+02 -0.120298D+01 -0.416322D+01 -0.791615D+00 -0.516650D+01
      2  -0.117766D+02  0.360630D+01  0.331703D+01  0.709797D+00  0.319205D+01
      3   0.299976D+02 -0.240332D+01  0.846189D+00  0.818188D-01  0.197445D+01
      4  -0.944204D-01 -0.164774D+01  0.371591D+01  0.568212D+00  0.527169D+01
      5   0.179775D+02 -0.676176D+00 -0.279480D-01  0.637962D+00 -0.988491D-01
      6  -0.942069D+01  0.686960D+00 -0.317663D+00  0.463387D+00  0.634594D-01
                86            87            88            89            90 
      1  -0.178402D+02 -0.411408D+00 -0.242761D+01 -0.227121D+01 -0.446342D+01
      2   0.302870D+02  0.207623D+01  0.153809D+01  0.387183D+01  0.258669D+01
      3  -0.124468D+02 -0.166482D+01  0.889525D+00 -0.160062D+01  0.187673D+01
      4  -0.168676D+02 -0.960503D+00  0.106869D+01 -0.296179D+01 -0.184580D+01
      5  -0.828351D+00 -0.233267D+01  0.646361D+00 -0.239543D+01  0.519682D-01
      6   0.247157D+00  0.523153D+01  0.290982D+00  0.557790D+01  0.149435D+01
                91            92            93            94            95 
      1  -0.122270D+02 -0.358529D+01  0.448862D+00 -0.132289D+02 -0.682319D+01
      2   0.104601D+02  0.121441D+01 -0.378903D+00  0.729628D+01  0.107764D+02
      3   0.176694D+01  0.237088D+01 -0.699589D-01  0.593267D+01 -0.395324D+01
      4  -0.287210D+00 -0.364710D+00 -0.439112D+00  0.767473D+01 -0.159852D+02
      5   0.117765D+01  0.456732D+00 -0.176058D+01  0.120411D+01  0.256443D+00
      6  -0.579942D+00 -0.185853D+00 -0.167551D+01 -0.347909D+00  0.382899D+00
                96            97            98            99           100 
      1   0.465997D+00  0.123881D+01  0.228709D+00 -0.112851D+01 -0.556814D+00
      2  -0.401139D+00 -0.902050D+00 -0.316180D+00  0.352468D+00  0.855500D+00
      3  -0.648578D-01 -0.336757D+00  0.874710D-01  0.776040D+00 -0.298686D+00
      4  -0.684862D+00 -0.398843D+00  0.152187D+00 -0.234025D+01  0.254100D+01
      5  -0.389829D+01  0.212839D+01 -0.211822D+01  0.115462D+00  0.244670D+01
      6   0.178360D+01 -0.150482D+01  0.264980D+01  0.697549D-01  0.300211D+01
               101           102           103           104           105 
      1  -0.117421D+01 -0.557503D+00 -0.787593D-01 -0.315781D+01 -0.194025D+01
      2   0.225294D+01  0.229331D+00  0.835956D+00  0.389764D+01  0.268685D+01
      3  -0.107873D+01  0.328173D+00 -0.757197D+00 -0.739823D+00 -0.746601D+00
      4   0.448929D+01  0.317358D+01  0.375809D+01  0.269982D+01  0.227618D+01
      5   0.175947D+01  0.402194D+01  0.633253D+00  0.154650D+01  0.147896D+01
      6   0.284523D+01  0.538699D+01  0.218911D+01  0.368799D+01  0.603699D+01
               106           107           108           109           110 
      1  -0.113955D+00 -0.559416D+01 -0.800419D+01  0.539199D+00 -0.353139D+01
      2  -0.925706D+00  0.495593D+01 -0.170558D+01  0.523748D+01  0.982001D+01
      3   0.103966D+01  0.638231D+00  0.970976D+01 -0.577668D+01 -0.628862D+01
      4   0.497933D+01  0.454137D+01  0.583210D+01  0.119817D+02  0.134689D+02
      5   0.397187D+01  0.291385D+01  0.726908D+01 -0.390964D+01 -0.321373D+01
      6   0.614384D+01  0.939547D+01  0.205143D+02 -0.638981D+01 -0.595962D+01
               111           112           113           114           115 
      1   0.270598D+00 -0.211987D+01 -0.587219D+01  0.181716D+01  0.143051D+01
      2  -0.247407D+01  0.683016D+01  0.130510D+02 -0.429787D+01 -0.292489D+01
      3   0.220347D+01 -0.471029D+01 -0.717879D+01  0.248071D+01  0.149439D+01
      4  -0.546004D+01  0.112383D+02  0.104214D+02 -0.419521D+01 -0.734841D+01
      5   0.415618D+01 -0.156207D+01 -0.271165D+01  0.174286D+01  0.406260D+01
      6   0.634703D+01 -0.485249D+01 -0.695579D+01  0.592995D+01  0.686099D+01
               116           117           118           119           120 
      1   0.380788D+01 -0.316479D+01  0.132620D+02 -0.304518D+01 -0.727890D+01
      2  -0.605367D+01  0.254998D+01 -0.777519D+01  0.154593D+01  0.468231D+01
      3   0.224579D+01  0.614812D+00 -0.548679D+01  0.149925D+01  0.259658D+01
      4  -0.644310D+01  0.628775D+01 -0.487698D+01  0.466346D+01  0.355313D+01
      5   0.345061D+01 -0.375283D+01 -0.861076D+01  0.278243D+01  0.111015D+02
      6   0.871193D+01 -0.764504D+01  0.237471D+01 -0.668819D+00 -0.164777D+01
               121           122           123           124           125 
      1  -0.543743D+01  0.236051D+01  0.305262D+01 -0.140889D+02  0.223765D+01
      2   0.245580D+01 -0.699369D+00 -0.155405D+01  0.102034D+02 -0.179985D+01
      3   0.298163D+01 -0.166114D+01 -0.149857D+01  0.388549D+01 -0.437797D+00
      4   0.710228D+01 -0.512933D+01 -0.631522D+01  0.703192D+01 -0.724922D+01
      5   0.531731D+01 -0.549476D+01 -0.893575D+01  0.170797D+02 -0.737393D+01
      6  -0.258729D+01  0.249477D+01  0.448392D+01 -0.405604D+01  0.336381D+01
               126 
      1   0.794207D+01
      2  -0.100163D+02
      3   0.207424D+01
      4  -0.878576D+01
      5  -0.268040D+02
      6   0.637593D+01
 Leave Link  716 at Fri Aug 13 10:56:11 2021, MaxMem=  5368709120 cpu:               0.5 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.646209D+02  0.240516D+00 -0.166091D+01
      2   0.240516D+00  0.634294D+02  0.410705D+00
      3  -0.166091D+01  0.410705D+00  0.481083D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1  -0.410137D-01 -0.172189D+01 -0.127565D+01
      2  -0.514250D-01 -0.458215D+00  0.125030D+02
      3   0.466747D+01  0.623129D+01  0.141150D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.220612D+02 -0.179798D+01 -0.248951D+01
      2  -0.172206D+02  0.152830D+01  0.647227D+00
      3  -0.484060D+01  0.269683D+00  0.184228D+01
      4   0.335146D+01 -0.107978D+02 -0.164255D+01
      5  -0.322483D+01 -0.395348D+01  0.277936D+02
      6  -0.155764D+01 -0.450586D+00  0.561150D+01
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.445986D+00 -0.184797D+01  0.919987D+00 -0.315016D+01  0.141532D+01
      2  -0.184797D+01  0.211592D+01 -0.246337D+00  0.141532D+01  0.420147D+01
      3   0.919987D+00 -0.246337D+00  0.143716D+01 -0.358224D+00  0.113555D+01
                 6             7             8             9            10 
      1  -0.358224D+00  0.194530D+01 -0.502310D+00  0.982569D+00 -0.195645D+00
      2   0.113555D+01 -0.502310D+00  0.143110D+01 -0.154269D-01  0.276326D+01
      3  -0.290262D+00  0.982569D+00 -0.154269D-01 -0.700363D+01 -0.791072D+00
                11            12            13            14            15 
      1   0.276326D+01 -0.791072D+00  0.262751D+01 -0.390639D+00  0.602533D-01
      2  -0.164324D+01  0.502240D+00 -0.390639D+00 -0.293556D+01 -0.678393D+00
      3   0.502240D+00 -0.570660D+00  0.602533D-01 -0.678393D+00  0.748015D+00
                16            17            18            19            20 
      1  -0.883227D+00  0.988981D+00 -0.121954D+01 -0.173677D+01 -0.183449D+01
      2   0.988981D+00 -0.897008D+00  0.301315D+00 -0.183449D+01  0.191074D+01
      3  -0.121954D+01  0.301315D+00  0.679037D+01 -0.613588D-01  0.132199D+00
                21            22            23            24            25 
      1  -0.613588D-01  0.394888D+00  0.226301D+01  0.201341D+00 -0.932751D+00
      2   0.132199D+00  0.226301D+01  0.630298D+01  0.483763D-01  0.238613D+00
      3  -0.242189D+00  0.201341D+00  0.483763D-01  0.586389D+00 -0.139774D+00
                26            27            28            29            30 
      1   0.238613D+00 -0.139774D+00 -0.818877D+01  0.161808D+01  0.550539D+00
      2   0.473224D+00  0.277319D+00  0.161808D+01 -0.296133D+01 -0.205899D+00
      3   0.277319D+00 -0.424390D+00  0.550539D+00 -0.205899D+00 -0.108622D+01
                31            32            33            34            35 
      1  -0.159414D+01 -0.365529D+01  0.345002D-01  0.157998D+01 -0.165768D+00
      2  -0.365529D+01 -0.737819D+00  0.258143D+00 -0.165768D+00  0.230302D+00
      3   0.345002D-01  0.258143D+00  0.568346D+00 -0.168809D+01  0.123426D+01
                36            37            38            39            40 
      1  -0.168809D+01  0.722358D+01  0.636100D+00  0.100389D+01  0.275131D+01
      2   0.123426D+01  0.636100D+00  0.363197D+00 -0.372563D+00  0.743080D+00
      3   0.894787D+00  0.100389D+01 -0.372563D+00 -0.106198D+01 -0.698695D+00
                41            42            43            44            45 
      1   0.743080D+00 -0.698695D+00  0.249170D+01 -0.512727D+00 -0.742462D+00
      2   0.115631D+01  0.296513D+00 -0.512727D+00  0.750012D+00  0.130229D+01
      3   0.296513D+00  0.172500D+01 -0.742462D+00  0.130229D+01  0.399767D+01
                46            47            48            49            50 
      1  -0.225800D+01 -0.174549D+01  0.983108D+00 -0.111463D+01 -0.163156D+01
      2  -0.174549D+01 -0.212373D+01  0.169981D+00 -0.163156D+01  0.459929D+01
      3   0.983108D+00  0.169981D+00 -0.217299D+01  0.408209D+00  0.615132D+00
                51            52            53            54            55 
      1   0.408209D+00  0.115445D+01  0.434139D+00 -0.211508D+01 -0.231737D+01
      2   0.615132D+00  0.434139D+00  0.509512D+00 -0.107461D+01 -0.310992D+01
      3  -0.751297D+00 -0.211508D+01 -0.107461D+01 -0.364026D+01 -0.671151D-01
                56            57            58            59            60 
      1  -0.310992D+01 -0.671151D-01 -0.458298D+01 -0.268174D+01 -0.557423D-01
      2  -0.290208D+01 -0.218011D+00 -0.268174D+01 -0.131607D+02 -0.127160D+00
      3  -0.218011D+00 -0.474646D+00 -0.557423D-01 -0.127160D+00 -0.256657D+01
                61            62            63            64            65 
      1   0.128178D-01 -0.342000D-01 -0.105446D+01  0.453408D+00 -0.495802D+00
      2  -0.342000D-01  0.172444D-01 -0.311728D+01 -0.495802D+00  0.454781D+00
      3  -0.105446D+01 -0.311728D+01 -0.181767D-01 -0.112469D+01 -0.492833D-01
                66            67            68            69            70 
      1  -0.112469D+01 -0.110793D+01  0.364057D+00  0.131923D+00 -0.179408D+01
      2  -0.492833D-01  0.364057D+00  0.422463D+00 -0.104864D+01 -0.177192D+00
      3   0.102528D+01  0.131923D+00 -0.104864D+01 -0.528472D+00  0.895332D+00
                71            72            73            74            75 
      1  -0.177192D+00  0.895332D+00 -0.668818D-03  0.261853D+00  0.932621D+00
      2  -0.149127D+01 -0.215414D-01  0.261853D+00 -0.337541D+00  0.100141D+00
      3  -0.215414D-01 -0.813468D+01  0.932621D+00  0.100141D+00 -0.677748D+00
                76            77            78            79            80 
      1   0.868713D+00 -0.144969D+00 -0.511663D-02  0.171273D+01 -0.201373D+00
      2  -0.144969D+00 -0.397412D+00  0.959925D+00 -0.201373D+00  0.135774D+01
      3  -0.511663D-02  0.959925D+00  0.639138D+00  0.131699D+00 -0.604267D+00
                81            82            83            84            85 
      1   0.131699D+00 -0.632408D+00 -0.949049D+00 -0.376825D+00 -0.152020D+01
      2  -0.604267D+00 -0.949049D+00 -0.390605D+00  0.719053D-01 -0.936340D-02
      3   0.819125D+01 -0.376825D+00  0.719053D-01 -0.180091D+00  0.156520D-01
                86            87            88            89            90 
      1  -0.936340D-02  0.156520D-01 -0.104606D+01  0.961212D-01 -0.117540D+00
      2  -0.796173D+01 -0.442706D+00  0.961212D-01 -0.120968D+01 -0.107505D+01
      3  -0.442706D+00 -0.112682D+01 -0.117540D+00 -0.107505D+01  0.208230D-01
                91            92            93            94            95 
      1   0.250242D+01  0.197120D+01 -0.295706D+00  0.457305D+01  0.240417D+00
      2   0.197120D+01  0.932961D+00  0.396722D-01  0.240417D+00  0.484012D+01
      3  -0.295706D+00  0.396722D-01 -0.277163D+00 -0.269494D+00  0.117936D+00
                96            97            98            99           100 
      1  -0.269494D+00 -0.472731D+00 -0.148433D+00 -0.554668D+00  0.419857D+00
      2   0.117936D+00 -0.148433D+00 -0.118359D+00  0.562781D+00  0.783697D+00
      3   0.882281D+00 -0.554668D+00  0.562781D+00  0.844910D-01  0.831267D+00
               101           102           103           104           105 
      1   0.783697D+00  0.831267D+00  0.658392D+00  0.410754D+00  0.409578D+00
      2   0.766191D+00  0.684513D+00  0.410754D+00  0.117048D+01  0.804076D+00
      3   0.684513D+00  0.124850D+01  0.409578D+00  0.804076D+00  0.793382D+00
               106           107           108           109           110 
      1   0.168838D+01  0.546942D+00  0.156751D+01  0.276035D+01  0.243511D+01
      2   0.546942D+00  0.241145D+01  0.196356D+01  0.243511D+01  0.306818D+01
      3   0.156751D+01  0.196356D+01  0.564077D+01 -0.115261D+01 -0.955801D+00
               111           112           113           114           115 
      1  -0.115261D+01  0.253618D+01  0.209992D+01 -0.802639D+00 -0.212660D+01
      2  -0.955801D+00  0.209992D+01  0.335831D+01 -0.101819D+01 -0.131689D+01
      3   0.134155D+01 -0.802639D+00 -0.101819D+01  0.112910D+01  0.137326D+01
               116           117           118           119           120 
      1  -0.131689D+01  0.137326D+01  0.241601D+01 -0.486590D+00 -0.135204D+01
      2  -0.213989D+01  0.148685D+01 -0.486590D+00  0.746545D+00  0.347243D+00
      3   0.148685D+01 -0.164703D+01 -0.135204D+01  0.347243D+00  0.169120D+01
               121           122           123           124           125 
      1  -0.134001D+01  0.977006D+00  0.928455D+00 -0.332991D+01  0.754099D+00
      2   0.977006D+00 -0.858227D+00 -0.920564D+00  0.754099D+00 -0.132439D+01
      3   0.928455D+00 -0.920564D+00 -0.180822D+01  0.268124D+01 -0.122020D+01
               126 
      1   0.268124D+01
      2  -0.122020D+01
      3  -0.475198D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.175757D+01  0.242116D+00  0.977336D+00 -0.142625D+01  0.667622D+01
      2   0.164589D+01 -0.136229D+00  0.629945D+00 -0.106337D+01  0.454924D+00
      3   0.207307D+01  0.148638D+01 -0.619466D+00  0.640573D+01 -0.735334D+01
                 6             7             8             9            10 
      1  -0.174227D+01  0.325957D+00  0.210171D+01 -0.552964D+01 -0.132999D+01
      2  -0.450388D+00 -0.328140D+01  0.582851D+00 -0.615597D+01  0.264802D+01
      3  -0.790356D+00 -0.203628D+01 -0.150438D+01 -0.514477D+00  0.126937D+01
                11            12            13            14            15 
      1   0.655106D+00 -0.767326D+00  0.709364D+00  0.154091D+00 -0.499210D+00
      2  -0.838809D+00  0.336945D+01  0.180414D+01 -0.177451D+01  0.104061D+01
      3  -0.587813D+01  0.558095D+00 -0.635159D+00  0.983462D+00  0.750374D+00
                16            17            18            19            20 
      1  -0.128336D+01  0.447673D+01  0.194963D+00  0.762906D+00  0.883497D+00
      2  -0.300128D+01  0.163703D+00  0.794494D+00 -0.504062D+01  0.102847D+00
      3  -0.971031D-01  0.732231D+00  0.683897D+00 -0.584882D+01  0.173899D+00
                21            22            23            24            25 
      1   0.459451D+00  0.170888D+01 -0.345851D+00  0.938872D+01 -0.160751D+00
      2  -0.570795D+01 -0.511019D+00  0.124785D+01 -0.197212D+01 -0.173187D+02
      3  -0.186288D+00 -0.262867D+00  0.974322D+01 -0.151107D+01  0.209155D+01
                26            27            28            29            30 
      1   0.955725D+01  0.553006D+00 -0.962799D+00 -0.982344D+00  0.279868D+01
      2  -0.157526D+01  0.369831D+01  0.505264D+00  0.255782D+00  0.769853D+01
      3  -0.208211D+01  0.107375D+01 -0.578500D+01 -0.150795D+02  0.162555D+00
                31            32            33            34            35 
      1  -0.518322D+00 -0.829885D+00 -0.397586D+01  0.797888D+00  0.208199D+01
      2   0.819075D+00 -0.218011D+00 -0.926006D+00  0.496281D+01 -0.988538D+00
      3  -0.107833D+02 -0.847730D+01  0.526406D+00  0.347968D+00  0.209085D+01
                36            37            38            39            40 
      1  -0.660326D+00 -0.205539D+00 -0.218625D+00  0.292947D+00  0.139866D+01
      2  -0.252088D+01  0.152826D+01 -0.173617D+01  0.276321D+01 -0.190968D+01
      3   0.164654D+01 -0.681996D+01 -0.782559D+01  0.181317D+01  0.458105D+00
                41            42            43            44            45 
      1  -0.963684D+00 -0.249556D+01  0.170435D+01  0.150216D+01  0.953630D+00
      2   0.126919D+01  0.554770D+01 -0.703978D+01  0.379976D+01  0.119149D+02
      3  -0.521533D+01 -0.197000D+01  0.167697D+01 -0.242740D+01 -0.460473D+01
                46            47            48            49            50 
      1  -0.211917D+01 -0.122209D+01  0.528935D+01 -0.224886D+01 -0.359220D+01
      2  -0.427040D-01  0.140326D+01  0.359580D+01  0.419020D+00  0.752762D+00
      3  -0.535661D+01 -0.102501D+02  0.121290D+01  0.213113D+01 -0.219133D+01
                51            52            53            54            55 
      1  -0.266541D+01  0.568860D+01  0.715775D+01  0.696837D+01  0.242299D+00
      2  -0.754970D+00 -0.335219D+01 -0.770012D+00  0.263692D+00  0.290163D+00
      3   0.741906D+00  0.273263D+01  0.121716D+01 -0.488892D+01  0.560656D+00
                56            57            58            59            60 
      1   0.176435D+00 -0.311315D+01 -0.285959D-01  0.105099D+01 -0.112883D+02
      2   0.178273D+00  0.508501D+01 -0.142473D+01 -0.563864D+00  0.467711D+01
      3  -0.519679D+01 -0.252867D+00  0.998320D+01 -0.182941D+02  0.269977D+00
                61            62            63            64            65 
      1  -0.425642D+00  0.983866D+00  0.172018D+00  0.252618D+00 -0.786176D+00
      2   0.222619D+01  0.443028D+01 -0.969397D+00  0.398436D+00 -0.116674D-01
      3  -0.122925D+01  0.330005D+00 -0.437186D+01  0.212164D+00 -0.703319D+00
                66            67            68            69            70 
      1   0.233676D+00 -0.509701D+00 -0.406235D+00 -0.303179D+00  0.158471D+00
      2   0.767344D+00 -0.279877D+00  0.391599D+00 -0.550641D+00 -0.252157D+01
      3  -0.185794D+00  0.127355D+01 -0.210500D+00  0.218745D+00 -0.760666D-01
                71            72            73            74            75 
      1   0.300591D+01  0.906481D+00  0.975873D+00 -0.485224D+00 -0.189693D+00
      2  -0.134906D+00 -0.130416D+01  0.138372D+01  0.647010D-01 -0.962909D-01
      3   0.359976D+00  0.259225D+00 -0.897028D-01 -0.649929D+00 -0.867036D+00
                76            77            78            79            80 
      1  -0.212347D+00  0.491103D+00  0.195972D-01 -0.394555D-02  0.309609D+01
      2  -0.363999D+00  0.141278D+01  0.653124D+00 -0.367274D+01 -0.482444D+00
      3   0.198219D+00  0.479694D+00 -0.110002D+01 -0.113309D+01 -0.137840D+01
                81            82            83            84            85 
      1   0.648466D+01 -0.112831D+01 -0.178663D-01 -0.318159D+00 -0.675468D-01
      2   0.935240D+01 -0.120737D+00  0.348362D+00  0.471701D+00  0.314880D+00
      3   0.613006D+00  0.300207D+01  0.140981D+01  0.547726D+00  0.511681D+01
                86            87            88            89            90 
      1  -0.402931D+01 -0.381105D+01 -0.970876D-02 -0.100065D+01 -0.612107D+00
      2   0.208397D+00 -0.100869D+01 -0.826835D+00 -0.961596D+00  0.397191D-01
      3   0.969448D+01  0.547222D+00  0.168440D+01  0.130938D+01  0.116809D+01
                91            92            93            94            95 
      1   0.976966D+00  0.814720D+00  0.800802D+00  0.743834D+00  0.116148D+01
      2  -0.581773D+00 -0.455100D+00 -0.145202D+01 -0.292672D+00 -0.619385D+00
      3   0.868911D+01  0.945937D+01 -0.420835D+00  0.122425D+02  0.155646D+02
                96            97            98            99           100 
      1  -0.112874D+01  0.811996D+00  0.987058D+00  0.154269D+00 -0.156522D+01
      2  -0.219304D+01 -0.202110D+01 -0.165494D+01  0.142650D+00 -0.538636D+00
      3   0.737997D-01 -0.880675D+00 -0.107193D+01 -0.664187D-01  0.843099D+00
               101           102           103           104           105 
      1  -0.676650D+00 -0.309399D+01 -0.521339D+00 -0.184878D+01 -0.218569D+01
      2   0.159605D+00  0.460648D+00  0.598493D-01 -0.682170D-01  0.444909D+00
      3   0.833506D+00  0.119455D+01  0.173677D+01  0.603619D+00  0.584648D+00
               106           107           108           109           110 
      1  -0.388125D+01 -0.208794D+01 -0.116911D+02  0.241807D+01  0.188897D+01
      2  -0.184247D+01  0.574534D+00  0.825853D+00  0.756673D+00 -0.252704D+00
      3   0.347088D+01  0.118899D+00  0.314926D+01  0.620413D+01  0.278472D+01
               111           112           113           114           115 
      1  -0.356318D+01  0.183451D+01  0.195823D+01 -0.263648D+01 -0.302878D+01
      2   0.976290D+00  0.241380D-01  0.807433D-01  0.689847D+00 -0.832749D+00
      3  -0.222294D+01  0.573880D+01  0.283857D+01 -0.160479D+01 -0.506865D+01
               116           117           118           119           120 
      1  -0.183284D+01  0.306633D+01 -0.752708D-01 -0.271868D+00  0.193254D+00
      2   0.356930D+00 -0.766620D+00 -0.366141D+01  0.112235D+01  0.549317D+01
      3  -0.184407D+01  0.253379D+01  0.927086D+00 -0.227937D+01 -0.938539D+00
               121           122           123           124           125 
      1  -0.328339D-01  0.319344D+00 -0.731382D+00 -0.574481D+00  0.168600D+01
      2   0.240425D+01 -0.257427D+01 -0.519745D+01  0.620886D+01 -0.345968D+01
      3  -0.129054D+01  0.195360D+01  0.243341D+01 -0.148327D+01  0.414979D+01
               126 
      1  -0.755763D+00
      2  -0.144852D+02
      3   0.331884D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.193443D+02 -0.510934D+00 -0.984087D+00 -0.846866D+01  0.130157D+02
      2   0.910169D+01 -0.229267D+01 -0.214352D+01  0.387299D+01 -0.176466D+02
      3   0.102426D+02  0.280361D+01  0.312761D+01  0.459567D+01  0.463092D+01
      4  -0.255222D+01 -0.105946D+01 -0.354520D+00  0.743190D+01  0.667858D+01
      5   0.197783D+01 -0.316187D+00 -0.272144D+01 -0.876430D+00  0.213491D+01
      6  -0.383527D+01  0.332028D+01 -0.197599D+01  0.109715D+01 -0.362453D+01
                 6             7             8             9            10 
      1   0.103299D+01  0.630513D+01  0.105902D+01  0.134097D+02 -0.343629D+01
      2  -0.203917D+01 -0.341002D+01 -0.217446D+01  0.322853D+01  0.563337D+01
      3   0.100618D+01 -0.289511D+01  0.111544D+01 -0.166382D+02 -0.219708D+01
      4   0.226154D+01 -0.251545D+01  0.409280D+01 -0.150569D+01  0.117357D+01
      5  -0.121839D+01  0.344281D+01 -0.170165D+00 -0.138700D+02 -0.173507D+00
      6   0.169672D+01 -0.116168D+01  0.267432D+00  0.480025D+01  0.159867D+01
                11            12            13            14            15 
      1   0.145774D+01 -0.137198D+01  0.607423D+00  0.284305D+01  0.117895D+01
      2  -0.762707D+00 -0.156119D+00  0.118115D+00 -0.688193D+01 -0.239203D+00
      3  -0.695029D+00  0.152809D+01 -0.725538D+00  0.403888D+01 -0.939748D+00
      4   0.320336D+01  0.677578D+00 -0.683196D+01  0.468507D+00 -0.693872D+00
      5   0.644463D+00  0.137853D+01 -0.597125D+00 -0.122658D+00  0.111949D+01
      6  -0.195568D+01 -0.899198D-01 -0.226951D+01  0.105584D+00 -0.297912D+01
                16            17            18            19            20 
      1  -0.557181D+01  0.926884D+00  0.564767D+01 -0.531995D+01  0.997212D+01
      2   0.202254D+00 -0.257948D+01  0.106043D+02  0.228454D+00 -0.101014D+02
      3   0.536956D+01  0.165260D+01 -0.162520D+02  0.509149D+01  0.129250D+00
      4  -0.146719D+01 -0.905015D+00  0.158321D+01  0.370366D+01 -0.127426D+02
      5  -0.188715D+01  0.801576D-02  0.799573D+01  0.158874D+00 -0.193993D+01
      6   0.890784D+00  0.852072D+00  0.738191D+00 -0.622810D+00  0.316531D+00
                21            22            23            24            25 
      1  -0.915847D+00  0.183959D+01  0.734036D+01  0.154058D+00  0.617680D+00
      2  -0.218864D+01 -0.528479D+01 -0.194211D+02  0.943229D+00 -0.141482D+01
      3   0.310449D+01  0.344520D+01  0.120807D+02 -0.109729D+01  0.797137D+00
      4  -0.114901D+01 -0.234368D+02 -0.229754D+02 -0.615401D-01 -0.379647D+00
      5  -0.728151D+01 -0.220401D+01 -0.134752D+01 -0.190393D+01  0.208250D+01
      6   0.121645D+01 -0.813914D+00 -0.173450D+01 -0.142937D+02 -0.328874D+00
                26            27            28            29            30 
      1  -0.235196D+01 -0.480856D+01  0.417174D+02 -0.711664D+01 -0.104592D+01
      2   0.105372D+01 -0.646549D+01 -0.254233D+02  0.101935D+01  0.184808D+01
      3   0.129825D+01  0.112741D+02 -0.162941D+02  0.609729D+01 -0.802165D+00
      4   0.247942D+01 -0.252702D+01 -0.197432D+02  0.180858D+02  0.134200D+01
      5  -0.180473D+01  0.334751D+01 -0.246740D+01  0.638138D+00  0.143828D+02
      6   0.358239D+01 -0.555882D+00  0.904120D+00 -0.510889D+00 -0.487761D+01
                31            32            33            34            35 
      1   0.454316D+01  0.936421D+01 -0.113301D+01 -0.106625D+01  0.365088D+00
      2  -0.651762D+01 -0.262480D+01  0.429558D+00  0.176084D+01  0.307655D+00
      3   0.197446D+01 -0.673942D+01  0.703449D+00 -0.694591D+00 -0.672743D+00
      4   0.159787D+02 -0.508972D+01 -0.136592D+01  0.146955D+01 -0.184314D+01
      5  -0.607043D+00 -0.149594D+01 -0.353320D+01  0.134161D+02 -0.568353D+01
      6  -0.736054D+00  0.119240D+01  0.825044D+01 -0.204985D+01  0.556962D+01
                36            37            38            39            40 
      1   0.474612D+01  0.477255D+02  0.391197D+01  0.566954D+01  0.151084D+02
      2  -0.756889D+01 -0.245576D+02 -0.222568D+01 -0.256083D+01 -0.933959D+01
      3   0.282277D+01 -0.231679D+02 -0.168629D+01 -0.310872D+01 -0.576886D+01
      4  -0.531004D+01  0.528798D+00  0.118362D+02 -0.374278D+01  0.717992D+01
      5  -0.482269D+01  0.623320D+01 -0.293074D+01  0.448136D+01 -0.426462D+01
      6   0.139199D+01 -0.118065D+01 -0.230969D+00  0.111193D+01  0.186566D+01
                41            42            43            44            45 
      1   0.229765D+01 -0.269169D+01  0.859532D+01 -0.181388D+01 -0.460706D+01
      2   0.340145D+01  0.219271D+01 -0.681084D+01  0.126218D+01  0.793983D+00
      3  -0.569911D+01  0.498982D+00 -0.178448D+01  0.551693D+00  0.381308D+01
      4   0.620998D+01  0.333206D+01 -0.518353D+01  0.401608D+01  0.797217D+01
      5   0.332922D+01  0.976360D+01 -0.783400D+00  0.758897D+01  0.210751D+02
      6  -0.154386D+01  0.137529D+01  0.189224D+01  0.205893D+01 -0.514101D+01
                46            47            48            49            50 
      1   0.123811D+02  0.291205D+01  0.769960D+00  0.224327D+01 -0.161188D+02
      2  -0.113517D+02 -0.715096D+01  0.205352D+01 -0.564223D+01  0.255521D+02
      3  -0.102940D+01  0.423890D+01 -0.282348D+01  0.339896D+01 -0.943324D+01
      4  -0.803181D+01 -0.564949D+01  0.285547D+01  0.718365D+00 -0.525415D+01
      5   0.158080D+01  0.148059D+01  0.617412D+00  0.108061D+01  0.840911D+00
      6   0.443907D+01  0.314193D+01 -0.931528D+01  0.341635D+01  0.430332D+01
                51            52            53            54            55 
      1  -0.666754D+00 -0.814416D+00  0.767587D+00  0.862754D+00  0.112474D+02
      2   0.335000D+01  0.345401D+01  0.336344D+01 -0.157904D+01 -0.191880D+01
      3  -0.268325D+01 -0.263959D+01 -0.413102D+01  0.716286D+00 -0.932859D+01
      4   0.172203D+01  0.391002D+01  0.224257D+01 -0.925781D+01  0.172043D+02
      5  -0.224339D+01  0.936279D+00 -0.360116D+01 -0.339605D+01  0.133991D+01
      6   0.201830D+01 -0.102206D+02 -0.265884D+01 -0.108870D+02  0.704870D+00
                56            57            58            59            60 
      1   0.464838D+01 -0.179035D+00  0.832003D+01 -0.220156D+02 -0.723685D+00
      2   0.335302D+01  0.458090D+00  0.281096D+01  0.426868D+02 -0.497531D-01
      3  -0.800139D+01 -0.279055D+00 -0.111310D+02 -0.206712D+02  0.773438D+00
      4   0.220597D+02  0.825717D+00  0.255164D+02  0.460524D+02  0.124418D+01
      5   0.134054D+01  0.796820D+01  0.144326D+01  0.256049D+01  0.938696D+01
      6   0.726843D+00  0.429129D+01  0.136395D+01  0.170085D+01  0.177728D+02
                61            62            63            64            65 
      1   0.473635D+00 -0.496431D-01 -0.408295D+01  0.742896D+00  0.118593D-01
      2   0.414627D+00 -0.467497D+00  0.252928D+01 -0.389149D+01  0.404934D-01
      3  -0.888261D+00  0.517140D+00  0.155367D+01  0.314860D+01 -0.523527D-01
      4   0.105413D+00 -0.344610D+00  0.107523D+02 -0.388105D+00  0.122781D+01
      5   0.882524D+01  0.108367D+02  0.276359D+00 -0.229578D+01 -0.110787D+00
      6   0.378773D+01  0.138723D+02  0.481041D+00 -0.301437D+00  0.298237D+00
                66            67            68            69            70 
      1  -0.289901D+00 -0.267969D+00 -0.352144D+01 -0.507041D+00  0.116271D+01
      2   0.182592D+01  0.106070D+01  0.368312D+00 -0.118874D+01  0.261861D+01
      3  -0.153602D+01 -0.792732D+00  0.315313D+01  0.169578D+01 -0.378132D+01
      4  -0.323483D+00  0.282337D+01 -0.433536D+00 -0.632669D+00  0.760843D+00
      5   0.651709D+01  0.595384D+00 -0.885770D+00 -0.972928D+00  0.574570D+01
      6   0.227410D+00 -0.236097D+00  0.632076D+00  0.607955D+01 -0.108523D+00
                71            72            73            74            75 
      1   0.796985D+00 -0.162000D+02  0.633135D+00  0.533435D+00  0.404127D+01
      2  -0.834554D+00 -0.156055D+02 -0.328540D+01 -0.190135D+00 -0.797710D+00
      3   0.375691D-01  0.318056D+02  0.265227D+01 -0.343300D+00 -0.324356D+01
      4  -0.499288D+00 -0.760801D+00  0.634798D+00  0.495066D+00 -0.111604D+01
      5   0.143611D-01 -0.712413D+01  0.155739D+01 -0.152344D+00  0.460889D+01
      6   0.448714D+01 -0.180551D+01 -0.800592D+00 -0.819563D+00  0.537610D+00
                76            77            78            79            80 
      1   0.194588D+01 -0.415846D+01  0.982609D-01  0.536643D+01  0.161725D+01
      2  -0.136810D+01  0.182560D+01 -0.136106D+01 -0.269625D+01 -0.862861D+00
      3  -0.577779D+00  0.233286D+01  0.126279D+01 -0.267018D+01 -0.754388D+00
      4   0.195902D+00 -0.555193D+00  0.241291D+01 -0.203270D+01  0.272174D+01
      5  -0.637738D-01  0.221817D+01  0.154668D+01  0.495388D+01 -0.142486D+01
      6   0.186671D+00 -0.477647D+00  0.472207D+01 -0.195682D+00  0.569944D+01
                81            82            83            84            85 
      1  -0.182210D+02 -0.120298D+01 -0.416322D+01 -0.791615D+00 -0.516650D+01
      2  -0.117766D+02  0.360630D+01  0.331703D+01  0.709797D+00  0.319205D+01
      3   0.299976D+02 -0.240332D+01  0.846189D+00  0.818188D-01  0.197445D+01
      4  -0.944204D-01 -0.164774D+01  0.371591D+01  0.568212D+00  0.527169D+01
      5   0.179775D+02 -0.676176D+00 -0.279480D-01  0.637962D+00 -0.988491D-01
      6  -0.942069D+01  0.686960D+00 -0.317663D+00  0.463387D+00  0.634594D-01
                86            87            88            89            90 
      1  -0.178402D+02 -0.411408D+00 -0.242761D+01 -0.227121D+01 -0.446342D+01
      2   0.302870D+02  0.207623D+01  0.153809D+01  0.387183D+01  0.258669D+01
      3  -0.124468D+02 -0.166482D+01  0.889525D+00 -0.160062D+01  0.187673D+01
      4  -0.168676D+02 -0.960503D+00  0.106869D+01 -0.296179D+01 -0.184580D+01
      5  -0.828351D+00 -0.233267D+01  0.646361D+00 -0.239543D+01  0.519682D-01
      6   0.247157D+00  0.523153D+01  0.290982D+00  0.557790D+01  0.149435D+01
                91            92            93            94            95 
      1  -0.122270D+02 -0.358529D+01  0.448862D+00 -0.132289D+02 -0.682319D+01
      2   0.104601D+02  0.121441D+01 -0.378903D+00  0.729628D+01  0.107764D+02
      3   0.176694D+01  0.237088D+01 -0.699589D-01  0.593267D+01 -0.395324D+01
      4  -0.287210D+00 -0.364710D+00 -0.439112D+00  0.767473D+01 -0.159852D+02
      5   0.117765D+01  0.456732D+00 -0.176058D+01  0.120411D+01  0.256443D+00
      6  -0.579942D+00 -0.185853D+00 -0.167551D+01 -0.347909D+00  0.382899D+00
                96            97            98            99           100 
      1   0.465997D+00  0.123881D+01  0.228709D+00 -0.112851D+01 -0.556814D+00
      2  -0.401139D+00 -0.902050D+00 -0.316180D+00  0.352468D+00  0.855500D+00
      3  -0.648578D-01 -0.336757D+00  0.874710D-01  0.776040D+00 -0.298686D+00
      4  -0.684862D+00 -0.398843D+00  0.152187D+00 -0.234025D+01  0.254100D+01
      5  -0.389829D+01  0.212839D+01 -0.211822D+01  0.115462D+00  0.244670D+01
      6   0.178360D+01 -0.150482D+01  0.264980D+01  0.697549D-01  0.300211D+01
               101           102           103           104           105 
      1  -0.117421D+01 -0.557503D+00 -0.787593D-01 -0.315781D+01 -0.194025D+01
      2   0.225294D+01  0.229331D+00  0.835956D+00  0.389764D+01  0.268685D+01
      3  -0.107873D+01  0.328173D+00 -0.757197D+00 -0.739823D+00 -0.746601D+00
      4   0.448929D+01  0.317358D+01  0.375809D+01  0.269982D+01  0.227618D+01
      5   0.175947D+01  0.402194D+01  0.633253D+00  0.154650D+01  0.147896D+01
      6   0.284523D+01  0.538699D+01  0.218911D+01  0.368799D+01  0.603699D+01
               106           107           108           109           110 
      1  -0.113955D+00 -0.559416D+01 -0.800419D+01  0.539199D+00 -0.353139D+01
      2  -0.925706D+00  0.495593D+01 -0.170558D+01  0.523748D+01  0.982001D+01
      3   0.103966D+01  0.638231D+00  0.970976D+01 -0.577668D+01 -0.628862D+01
      4   0.497933D+01  0.454137D+01  0.583210D+01  0.119817D+02  0.134689D+02
      5   0.397187D+01  0.291385D+01  0.726908D+01 -0.390964D+01 -0.321373D+01
      6   0.614384D+01  0.939547D+01  0.205143D+02 -0.638981D+01 -0.595962D+01
               111           112           113           114           115 
      1   0.270598D+00 -0.211987D+01 -0.587219D+01  0.181716D+01  0.143051D+01
      2  -0.247407D+01  0.683016D+01  0.130510D+02 -0.429787D+01 -0.292489D+01
      3   0.220347D+01 -0.471029D+01 -0.717879D+01  0.248071D+01  0.149439D+01
      4  -0.546004D+01  0.112383D+02  0.104214D+02 -0.419521D+01 -0.734841D+01
      5   0.415618D+01 -0.156207D+01 -0.271165D+01  0.174286D+01  0.406260D+01
      6   0.634703D+01 -0.485249D+01 -0.695579D+01  0.592995D+01  0.686099D+01
               116           117           118           119           120 
      1   0.380788D+01 -0.316479D+01  0.132620D+02 -0.304518D+01 -0.727890D+01
      2  -0.605367D+01  0.254998D+01 -0.777519D+01  0.154593D+01  0.468231D+01
      3   0.224579D+01  0.614812D+00 -0.548679D+01  0.149925D+01  0.259658D+01
      4  -0.644310D+01  0.628775D+01 -0.487698D+01  0.466346D+01  0.355313D+01
      5   0.345061D+01 -0.375283D+01 -0.861076D+01  0.278243D+01  0.111015D+02
      6   0.871193D+01 -0.764504D+01  0.237471D+01 -0.668819D+00 -0.164777D+01
               121           122           123           124           125 
      1  -0.543743D+01  0.236051D+01  0.305262D+01 -0.140889D+02  0.223765D+01
      2   0.245580D+01 -0.699369D+00 -0.155405D+01  0.102034D+02 -0.179985D+01
      3   0.298163D+01 -0.166114D+01 -0.149857D+01  0.388549D+01 -0.437797D+00
      4   0.710228D+01 -0.512933D+01 -0.631522D+01  0.703192D+01 -0.724922D+01
      5   0.531731D+01 -0.549476D+01 -0.893575D+01  0.170797D+02 -0.737393D+01
      6  -0.258729D+01  0.249477D+01  0.448392D+01 -0.405604D+01  0.336381D+01
               126 
      1   0.794207D+01
      2  -0.100163D+02
      3   0.207424D+01
      4  -0.878576D+01
      5  -0.268040D+02
      6   0.637593D+01

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.168312D+01      0.427807D+01      0.142701D+02
   x          0.130989D+01      0.332940D+01      0.111057D+02
   y          0.957810D+00      0.243451D+01      0.812065D+01
   z         -0.446869D+00     -0.113583D+01     -0.378871D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.544983D+02      0.807582D+01      0.898556D+01
   aniso      0.155092D+02      0.229822D+01      0.255711D+01
   xx         0.600136D+02      0.889309D+01      0.989490D+01
   yx         0.298583D+00      0.442454D-01      0.492297D-01
   yy         0.590340D+02      0.874793D+01      0.973338D+01
   zx        -0.192291D+01     -0.284946D+00     -0.317046D+00
   zy         0.621864D+00      0.921507D-01      0.102532D+00
   zz         0.444475D+02      0.658644D+01      0.732840D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.587195D+02      0.870134D+01      0.968154D+01
   aniso      0.162286D+02      0.240483D+01      0.267573D+01
   xx         0.646209D+02      0.957583D+01      0.106546D+02
   yx         0.240516D+00      0.356409D-01      0.396558D-01
   yy         0.634294D+02      0.939926D+01      0.104581D+02
   zx        -0.166091D+01     -0.246121D+00     -0.273847D+00
   zy         0.410705D+00      0.608602D-01      0.677161D-01
   zz         0.481083D+02      0.712891D+01      0.793198D+01

 ----------------------------------------------------------------------

 Dipole orientation:
     6          2.15937944          1.40508785          0.96137003
     6         -0.45369107          0.20777921          0.67238291
     6         -1.07434978         -0.24778926         -2.13047687
     8         -2.29603885         -2.41541495         -2.56178069
     8          2.69255891          1.99848330          3.52867515
     7         -0.80916508         -2.12887249          2.11801430
     8         -0.54750332          1.23109768         -3.77022085
     1         -1.87095801          1.56654239          1.32456829
     1          3.59973026          0.04785117          0.37014690
     1          2.30956209          3.05172650         -0.26887256
     1         -2.44644943         -3.23240563         -0.89658140
     1          0.83420529         -3.11326653          2.21789674
     1         -1.32737517         -1.75133778          3.91802093
     1          1.98526579          3.62921337          3.91567461

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.168312D+01      0.427807D+01      0.142701D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.168312D+01      0.427807D+01      0.142701D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.544983D+02      0.807582D+01      0.898556D+01
   aniso      0.155092D+02      0.229822D+01      0.255711D+01
   xx         0.484574D+02      0.718065D+01      0.798955D+01
   yx         0.629689D+01      0.933103D+00      0.103822D+01
   yy         0.555673D+02      0.823423D+01      0.916182D+01
   zx         0.285343D+01      0.422835D+00      0.470467D+00
   zy        -0.109872D+01     -0.162813D+00     -0.181154D+00
   zz         0.594703D+02      0.881259D+01      0.980532D+01

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.587195D+02      0.870134D+01      0.968154D+01
   aniso      0.162286D+02      0.240483D+01      0.267573D+01
   xx         0.528143D+02      0.782628D+01      0.870791D+01
   yx         0.676440D+01      0.100238D+01      0.111530D+01
   yy         0.594979D+02      0.881667D+01      0.980987D+01
   zx         0.309910D+01      0.459239D+00      0.510972D+00
   zy        -0.124364D+01     -0.184289D+00     -0.205049D+00
   zz         0.638464D+02      0.946106D+01      0.105268D+02

 ----------------------------------------------------------------------
 1\1\GINC-CPN-F16-17\Freq\RwB97XD\Gen\C3H7N1O3\PIERPA\13-Aug-2021\0\\#P
  wB97XD/Gen Integral=UltraFineGrid SCF=(NoSymm,MaxCyc=120) Polar=ROA G
 uess=Read Geom=Check CPHF=RdFreq\\ROA calculations.\\0,1\C,1.251931,-0
 .663665,0.331107\C,0.190209,0.204684,-0.343882\C,-1.219712,-0.345036,-
 0.068508\O,-2.135841,0.604858,0.141712\O,2.566231,-0.22295,0.011296\N,
 0.254758,1.625934,0.01027\O,-1.47577,-1.518722,-0.066506\H,0.319391,0.
 128518,-1.428362\H,1.154507,-0.574017,1.416069\H,1.091659,-1.710334,0.
 069937\H,-1.642859,1.455867,0.09184\H,0.567016,1.739291,0.969467\H,0.9
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 THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY
 CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE
 Job cpu time:       0 days  1 hours 12 minutes  7.0 seconds.
 Elapsed time:       0 days  0 hours  9 minutes  2.6 seconds.
 File lengths (MBytes):  RWF=    129 Int=      0 D2E=      0 Chk=      6 Scr=      2
 Normal termination of Gaussian 16 at Fri Aug 13 10:56:11 2021.
